ChemSpider 2D Image | L-Prolyl-L-histidyl-L-prolyl-L-phenylalanyl-N-[(4S,5S,9S,12S,15S,18S)-22-amino-12-[(2S)-2-butanyl]-18-carboxy-5-hydroxy-15-(1H-imidazol-5-ylmethyl)-9-isopropyl-2-methyl-7,10,13,16-tetraoxo-8,11,14,17- tetraazadocosan-4-yl]-L-histidinamide | C62H93N17O12

L-Prolyl-L-histidyl-L-prolyl-L-phenylalanyl-N-[(4S,5S,9S,12S,15S,18S)-22-amino-12-[(2S)-2-butanyl]-18-carboxy-5-hydroxy-15-(1H-imidazol-5-ylmethyl)-9-isopropyl-2-methyl-7,10,13,16-tetraoxo-8,11,14,17- tetraazadocosan-4-yl]-L-histidinamide

  • Molecular FormulaC62H93N17O12
  • Average mass1268.509 Da
  • Monoisotopic mass1267.718994 Da
  • ChemSpider ID128908

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

L-Histidinamide, L-prolyl-L-histidyl-L-prolyl-L-phenylalanyl-N-[(1S,2S,6S,9S,12S,15S)-19-amino-15-carboxy-2-hydroxy-12-(1H-imidazol-5-ylmethyl)-6-(1-methylethyl)-9-[(1S)-1-methylpropyl]-1-(2-methylpro pyl)-4,7,10,13-tetraoxo-5,8,11,14-tetraazanonadec-1-yl]- [ACD/Index Name]
L-Prolyl-L-histidyl-L-prolyl-L-phenylalanyl-N-[(4S,5S,9S,12S,15S,18S)-22-amino-12-[(2S)-2-butanyl]-18-carboxy-5-hydroxy-15-(1H-imidazol-5-ylmethyl)-9-isopropyl-2-methyl-7,10,13,16-tetraoxo-8,11,14,17- tetraazadocosan-4-yl]-L-histidinamid [German] [ACD/IUPAC Name]
L-Prolyl-L-histidyl-L-prolyl-L-phenylalanyl-N-[(4S,5S,9S,12S,15S,18S)-22-amino-12-[(2S)-2-butanyl]-18-carboxy-5-hydroxy-15-(1H-imidazol-5-ylmethyl)-9-isopropyl-2-methyl-7,10,13,16-tetraoxo-8,11,14,17- tetraazadocosan-4-yl]-L-histidinamide [ACD/IUPAC Name]
L-Prolyl-L-histidyl-L-prolyl-L-phénylalanyl-N-[(4S,5S,9S,12S,15S,18S)-22-amino-12-[(2S)-2-butanyl]-18-carboxy-5-hydroxy-15-(1H-imidazol-5-ylméthyl)-9-isopropyl-2-méthyl-7,10,13,16-tétraoxo-8,11,14,17- tétraazadocosan-4-yl]-L-histidinamide [French] [ACD/IUPAC Name]
(2S)-6-AMINO-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(3S,4S)-3-HYDROXY-4-[(2S)-3-(3H-IMIDAZOL-4-YL)-2-[(2S)-2-{[(2S)-1-[(2S)-3-(3H-IMIDAZOL-4-YL)-2-[(2S)-PYRROLIDIN-2-YLFORMAMIDO]PROPANOYL]PYRROLIDIN-2-YL]FORMAMIDO}-3-PHENYLPROPANAMIDO]PROPANAMIDO]-6-METHYLHEPTANAMIDO]-3-METHYLBUTANAMIDO]-3-METHYLPENTANAMIDO]-3-(3H-IMIDAZOL-4-YL)PROPANAMIDO]HEXANOIC ACID
(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
90145-64-5 [RN]
H-Pro-His-Pro-Phe-His-Sta-Val-Ile-His-Lys-OH
L-Lysine, N2-(N-(N-(N-(3-hydroxy-6-methyl-1-oxo-4-((N-(N-(1-(N-L-prolyl-L-histidyl)-L-prolyl)-L-phenylalanyl)-L-histidyl)amino)heptyl)-L-valyl)-L-isoleucyl)-L-histidyl)-, (S-(R*,R*))-

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

H 189 [DBID]
H-189 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1679.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 278.3±3.0 kJ/mol
Flash Point: 969.3±34.3 °C
Index of Refraction: 1.591
Molar Refractivity: 332.9±0.3 cm3
#H bond acceptors: 29
#H bond donors: 16
#Freely Rotating Bonds: 37
#Rule of 5 Violations: 3
ACD/LogP: 0.37
ACD/LogD (pH 5.5): -6.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 435 Å2
Polarizability: 132.0±0.5 10-24cm3
Surface Tension: 64.0±3.0 dyne/cm
Molar Volume: 985.5±3.0 cm3

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