ChemSpider 2D Image | (3S,6S,9R,12S,15S,23S)-15-[(N-Acetyl-L-norleucyl)amino]-9-benzyl-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotrico
sane-23-carboxylic acid | C50H68N14O10

(3S,6S,9R,12S,15S,23S)-15-[(N-Acetyl-L-norleucyl)amino]-9-benzyl-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotrico sane-23-carboxylic acid

  • Molecular FormulaC50H68N14O10
  • Average mass1025.163 Da
  • Monoisotopic mass1024.524292 Da
  • ChemSpider ID8116997
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(3S,6S,9R,12S,15S,23S)-15-[(N-Acetyl-L-norleucyl)amino]-9-benzyl-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotrico san-23-carbonsäure [German] [ACD/IUPAC Name]
(3S,6S,9R,12S,15S,23S)-15-[(N-Acetyl-L-norleucyl)amino]-9-benzyl-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotrico sane-23-carboxylic acid [ACD/IUPAC Name]
1,4,7,10,13,18-Hexaazacyclotricosane-23-carboxylic acid, 15-[[(2S)-2-(acetylamino)-1-oxohexyl]amino]-6-[3-[(aminoiminomethyl)amino]propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11, 14,17-hexaoxo-9-(phenylmethyl)-, (3S,6S,9R,12S,15S,23S)- [ACD/Index Name]
Acide (3S,6S,9R,12S,15S,23S)-15-[(N-acétyl-L-norleucyl)amino]-9-benzyl-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-4-ylméthyl)-3-(1H-indol-3-ylméthyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacycl otricosane-23-carboxylique [French] [ACD/IUPAC Name]
Bremelanotide PT 141 [Portuguese]
189691-06-3 [RN]
Bremelanotide
Bremelanotide, PT-141
MFCD09954110 [MDL number]
PT-141

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.679
Molar Refractivity: 268.9±0.5 cm3
#H bond acceptors: 24
#H bond donors: 15
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: -1.21
ACD/LogD (pH 5.5): -4.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 376 Å2
Polarizability: 106.6±0.5 10-24cm3
Surface Tension: 62.7±7.0 dyne/cm
Molar Volume: 712.2±7.0 cm3

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