ChemSpider 2D Image | N-({(4R)-2-[(1S,2S)-1-Amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-4-yl}carbonyl)-L-leucyl-D-alpha-glutamyl-N-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-2
-butanyl]-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]-L-isoleucinamide | C66H103N17O16S

N-({(4R)-2-[(1S,2S)-1-Amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-4-yl}carbonyl)-L-leucyl-D-α-glutamyl-N-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-2 -butanyl]-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]-L-isoleucinamide

  • Molecular FormulaC66H103N17O16S
  • Average mass1422.693 Da
  • Monoisotopic mass1421.748901 Da
  • ChemSpider ID9084687
  • defined stereocentres - 15 of 15 defined stereocentres


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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

22601-59-8 [RN]
245-115-9 [EINECS]
L-Isoleucinamide, N-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-4-thiazolyl]carbonyl]-L-leucyl-D-α-glutamyl-N-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-6-(carb oxymethyl)-9-(1H-imidazol-4-ylmethyl)-15-[(1S)-1-methylpropyl]-2,5,8,11,14,17,20-heptaoxo-12-(phenylmethyl)-1,4,7,10,13,16,19-heptaazacyclopentacos-21-yl]- [ACD/Index Name]
N-({(4R)-2-[(1S,2S)-1-Amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-4-yl}carbonyl)-L-leucyl-D-α-glutamyl-N-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-2 -butanyl]-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]-L-isoleucinamid [German] [ACD/IUPAC Name]
N-({(4R)-2-[(1S,2S)-1-Amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-4-yl}carbonyl)-L-leucyl-D-α-glutamyl-N-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-2 -butanyl]-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]-L-isoleucinamide [ACD/IUPAC Name]
N-({(4R)-2-[(1S,2S)-1-Amino-2-méthylbutyl]-4,5-dihydro-1,3-thiazol-4-yl}carbonyl)-L-leucyl-D-α-glutamyl-N-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoéthyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-2 -butanyl]-6-(carboxyméthyl)-9-(1H-imidazol-4-ylméthyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]-L-isoleucinamide [French] [ACD/IUPAC Name]
(4R)-4-[(2S)-2-{[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-4-yl]formamido}-4-methylpentanamido]-4-{[(1S,2S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-bu
(4R)-4-[(2S)-2-{[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-4-yl]formamido}-4-methylpentanamido]-4-{[(1S,2S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-3-(carbamoylmethyl)-6-(carboxymethyl)-9-(1H-i
(4R)-4-[(2S)-2-{[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-4-yl]formamido}-4-methylpentanamido]-4-{[(1S,2S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-3-(carbamoylmethyl)-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid
1405-87-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DDA3RRX0P7 [DBID]
UNII-DDA3RRX0P7 [DBID]
  • Miscellaneous
    • Chemical Class:

      A homodetic cyclic peptide consisting of (4<stereo>R</stereo>)-2-[(1<stereo>S</stereo>,2<stereo>S</stereo>)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid attached head-to-tail to < stereo>L</stereo>-leucyl,<stereo>D</stereo>-glutamyl, <stereo>L</stereo>-lysyl, <stereo>D</stereo>-ornityl, <stereo>L</stereo>-isoleucyl, <stereo>D</stereo>-phenylalanyl, <stereo>L</stereo>-histidyl. <stereo>D</stereo>-aspartyl and <stereo>L</stereo>-asparaginyl residues coupled in sequence and cyclised by condensation of the side-chain amino group of the <stereo>L</stereo>-lysyl residue with the C-terminal carboxylic acid group. It is the major component of bacitracin. ChEBI CHEBI:35862

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 1755.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 294.4±3.0 kJ/mol
Flash Point: 1015.5±34.3 °C
Index of Refraction: 1.655
Molar Refractivity: 365.0±0.5 cm3
#H bond acceptors: 33
#H bond donors: 20
#Freely Rotating Bonds: 31
#Rule of 5 Violations: 3
ACD/LogP: -2.21
ACD/LogD (pH 5.5): -6.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 556 Å2
Polarizability: 144.7±0.5 10-24cm3
Surface Tension: 59.5±7.0 dyne/cm
Molar Volume: 994.5±7.0 cm3

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