ChemSpider 2D Image | romurtide | C43H78N6O13

romurtide

  • Molecular FormulaC43H78N6O13
  • Average mass887.112 Da
  • Monoisotopic mass886.562683 Da
  • ChemSpider ID4576617

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(2R)-2-{[(4R)-4-{[(2S)-2-{[(2R)-2-{[(3R,4R,5S,6R)-3-Acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]amino}propanoyl]amino}-5-amino-5-oxopentanoyl]amino}-6-(stearoylamin o)hexanoic acid [ACD/IUPAC Name]
(2R)-2-{[(4R)-4-{[(2S)-2-{[(2R)-2-{[(3R,4R,5S,6R)-3-Acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]amino}propanoyl]amino}-5-amino-5-oxopentanoyl]amino}-6-(stearoylamin o)hexansäure [German] [ACD/IUPAC Name]
Acide (2R)-2-{[(4R)-4-{[(2S)-2-{[(2R)-2-{[(3R,4R,5S,6R)-3-acétamido-2,5-dihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-4-yl]oxy}propanoyl]amino}propanoyl]amino}-5-amino-5-oxopentanoyl]amino}-6-(stearo ylamino)hexanoïque [French] [ACD/IUPAC Name]
romurtide [INN]
SUP956TPT6
UNII:SUP956TPT6
(2R)-2-[(4R)-4-CARBAMOYL-4-[(2S)-2-[(2R)-2-{[(3R,4R,5S,6R)-3-ACETAMIDO-2,5-DIHYDROXY-6-(HYDROXYMETHYL)OXAN-4-YL]OXY}PROPANAMIDO]PROPANAMIDO]BUTANAMIDO]-6-OCTADECANAMIDOHEXANOIC ACID
2-Acetamido-3-O-((R)-1-(((S)-1-(((R)-1-carbamoyl-3-(((S)-1-carboxy-5-stearamidopentyl)carbamoyl)propyl)carbamoyl)ethyl)carbamoyl)ethyl)-2-deoxy-D-glucopyranose
L-Lysine, N(sup 2),(N(sup 2)-(N-(N-acetylmuramoyl)-L-alanyl)-D-α-glutaminyl)-N(sup 6)-(1-oxooctadecyl)-
L-Lysine, N2-(N2-(N-(N-acetylmuramoyl)-L-alanyl)-D-α-glutaminyl)-N6-(1-oxooctadecyl)-
More...

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

6406 [DBID]
BRN 4288462 [DBID]
CCRIS 1220 [DBID]
DJ-7041 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1198.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 200.6±6.0 kJ/mol
Flash Point: 678.6±34.3 °C
Index of Refraction: 1.544
Molar Refractivity: 231.2±0.4 cm3
#H bond acceptors: 19
#H bond donors: 11
#Freely Rotating Bonds: 35
#Rule of 5 Violations: 3
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 3.55
ACD/KOC (pH 5.5): 24.54
ACD/LogD (pH 7.4): 0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 305 Å2
Polarizability: 91.7±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 732.4±5.0 cm3

Click to predict properties on the Chemicalize site


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