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Search term: WXHDDLDHALOYBD-IOPUJYQWSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-2-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-19-(D-phenylalanylamino)-1,4,7,10,13-pentaazacycloicos-16-ene-14-carboxamide | C51H68N10O10

(2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-2-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-19-(D-phenylalanylamino)-1,4,7,10,13-pentaazacycloicos-16-ene-14-carboxamide

  • Molecular FormulaC51H68N10O10
  • Average mass981.147 Da
  • Monoisotopic mass980.511963 Da
  • ChemSpider ID23310054

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2S,5R,8S,11S,14S,16Z,19S)-8-(4-Aminobutyl)-2-benzyl-N-[(2R,3R)-1,3-dihydroxy-2-butanyl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-19-(D-phenylalanylamino)-1,4,7,10,13-pent aazacycloicos-16-en-14-carboxamid [German] [ACD/IUPAC Name]
(2S,5R,8S,11S,14S,16Z,19S)-8-(4-Aminobutyl)-2-benzyl-N-[(2R,3R)-1,3-dihydroxy-2-butanyl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-19-(D-phenylalanylamino)-1,4,7,10,13-pent aazacycloicos-16-ene-14-carboxamide [ACD/IUPAC Name]
(2S,5R,8S,11S,14S,16Z,19S)-8-(4-Aminobutyl)-2-benzyl-N-[(2R,3R)-1,3-dihydroxy-2-butanyl]-11-[(1R)-1-hydroxyéthyl]-5-(1H-indol-3-ylméthyl)-3,6,9,12,20-pentaoxo-19-(D-phénylalanylamino)-1,4,7,10,13-pent aazacycloicos-16-ène-14-carboxamide [French] [ACD/IUPAC Name]
(2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-2-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-19-(D-phenylalanylamino)-1,4,7,10,13-pentaazacycloicos-16-ene-14-carboxamide
1,4,7,10,13-Pentaazacycloeicos-16-ene-14-carboxamide, 8-(4-aminobutyl)-19-[[(2R)-2-amino-1-oxo-3-phenylpropyl]amino]-11-[(1R)-1-hydroxyethyl]-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]-5-(1H-indol- 3-ylmethyl)-3,6,9,12,20-pentaoxo-2-(phenylmethyl)-, (2S,5R,8S,11S,14S,16Z,19S)- [ACD/Index Name]
1,4,7,10,13-pentaazacycloeicos-16-ene-14-carboxamide, 8-(4-aminobutyl)-19-[[(2R)-2-amino-1-oxo-3-phenylpropyl]amino]-11-[(1R)-1-hydroxyethyl]-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-2-(phenylmethyl)-, (2S,5R,8S,11S,14S,16Z,19S)-
(2S,5R,8S,11S,14S,16Z,19S)-19-[(2R)-2-amino-3-phenylpropanamido]-8-(4-aminobutyl)-2-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentaazacycloicos-16-ene-14-carboxamide
(2S,5R,8S,11S,14S,16Z,19S)-19-[(2R)-2-amino-3-phenylpropanamido]-8-(4-aminobutyl)-2-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentaazacycloicos-16-ene-14-carboxamideNA
CHEMBL252355

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 1410.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 224.8±3.0 kJ/mol
Flash Point: 806.8±34.3 °C
Index of Refraction: 1.654
Molar Refractivity: 267.1±0.4 cm3
#H bond acceptors: 20
#H bond donors: 15
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: -0.08
ACD/LogD (pH 5.5): -4.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 332 Å2
Polarizability: 105.9±0.5 10-24cm3
Surface Tension: 74.6±5.0 dyne/cm
Molar Volume: 728.8±5.0 cm3

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