ChemSpider 2D Image | N-Methyl-D-phenylalanyl-L-isoleucyl-L-seryl-D-glutaminylisoleucyl-D-alloisoleucyl-N-[(6S,9S,12R,13S)-3-[(2S)-2-butanyl]-6-{[(4S)-2-imino-4-imidazolidinyl]methyl}-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa- 4,7,10-triazacyclotridecan-12-yl]-L-serinamide | C58H95N15O15

N-Methyl-D-phenylalanyl-L-isoleucyl-L-seryl-D-glutaminylisoleucyl-D-alloisoleucyl-N-[(6S,9S,12R,13S)-3-[(2S)-2-butanyl]-6-{[(4S)-2-imino-4-imidazolidinyl]methyl}-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa- 4,7,10-triazacyclotridecan-12-yl]-L-serinamide

  • Molecular FormulaC58H95N15O15
  • Average mass1242.466 Da
  • Monoisotopic mass1241.713257 Da
  • ChemSpider ID90654980

  • defined stereocentres - 15 of 17 defined stereocentres

More details:

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

L-Serinamide, N-methyl-D-phenylalanyl-L-isoleucyl-L-seryl-D-glutaminylisoleucyl-D-alloisoleucyl-N-[(6S,9S,12R,13S)-6-[[(4S)-2-imino-4-imidazolidinyl]methyl]-9,13-dimethyl-3-[(1S)-1-methylpropyl]-2,5,8 ,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]- [ACD/Index Name]
N-Methyl-D-phenylalanyl-L-isoleucyl-L-seryl-D-glutaminylisoleucyl-D-alloisoleucyl-N-[(6S,9S,12R,13S)-3-[(2S)-2-butanyl]-6-{[(4S)-2-imino-4-imidazolidinyl]methyl}-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa- 4,7,10-triazacyclotridecan-12-yl]-L-serinamid [German] [ACD/IUPAC Name]
N-Methyl-D-phenylalanyl-L-isoleucyl-L-seryl-D-glutaminylisoleucyl-D-alloisoleucyl-N-[(6S,9S,12R,13S)-3-[(2S)-2-butanyl]-6-{[(4S)-2-imino-4-imidazolidinyl]methyl}-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa- 4,7,10-triazacyclotridecan-12-yl]-L-serinamide [ACD/IUPAC Name]
N-Méthyl-D-phénylalanyl-L-isoleucyl-L-séryl-D-glutaminylisoleucyl-D-alloisoleucyl-N-[(6S,9S,12R,13S)-3-[(2S)-2-butanyl]-6-{[(4S)-2-imino-4-imidazolidinyl]méthyl}-9,13-diméthyl-2,5,8,11-tétraoxo-1-oxa- 4,7,10-triazacyclotridécan-12-yl]-L-sérinamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.632
Molar Refractivity: 317.0±0.5 cm3
#H bond acceptors: 30
#H bond donors: 18
#Freely Rotating Bonds: 32
#Rule of 5 Violations: 3
ACD/LogP: 0.74
ACD/LogD (pH 5.5): -5.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 461 Å2
Polarizability: 125.7±0.5 10-24cm3
Surface Tension: 54.6±7.0 dyne/cm
Molar Volume: 889.0±7.0 cm3

Click to predict properties on the Chemicalize site


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