ChemSpider 2D Image | (5S,8S,10aR,5'S,8'S,10a'R)-3,3'-(1,3-Phenylenedisulfonyl)bis[N-(diphenylmethyl)-5-{[(2S)-2-(methylamino)propanoyl]amino}-6-oxodecahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide] (non-preferred name) | C60H72N10O10S2

(5S,8S,10aR,5'S,8'S,10a'R)-3,3'-(1,3-Phenylenedisulfonyl)bis[N-(diphenylmethyl)-5-{[(2S)-2-(methylamino)propanoyl]amino}-6-oxodecahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide] (non-preferred name)

  • Molecular FormulaC60H72N10O10S2
  • Average mass1157.405 Da
  • Monoisotopic mass1156.487427 Da
  • ChemSpider ID81367996

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(5S,8S,10aR)-3-(3-{[(5S,8S,10aR)-8-[(diphenylmethyl)carbamoyl]-5-[(2S)-2-(methylamino)propanamido]-6-oxo-decahydropyrrolo[1,2-a][1,5]diazocin-3-yl]sulfonyl}benzenesulfonyl)-N-(diphenylmethyl)-5-[(2S)-2-(methylamino)propanamido]-6-oxo-decahydropyrrolo[1,2-
(5S,8S,10aR,5'S,8'S,10a'R)-3,3'-(1,3-Phenylendisulfonyl)bis[N-(diphenylmethyl)-5-{[(2S)-2-(methylamino)propanoyl]amino}-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-8-carboxamid] (non-preferred name) [German] [ACD/IUPAC Name]
(5S,8S,10aR,5'S,8'S,10a'R)-3,3'-(1,3-Phenylenedisulfonyl)bis[N-(diphenylmethyl)-5-{[(2S)-2-(methylamino)propanoyl]amino}-6-oxodecahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide] (non-preferred name) [ACD/IUPAC Name]
(5S,8S,10aR,5'S,8'S,10a'R)-3,3'-(1,3-Phénylènedisulfonyl)bis[N-(diphénylméthyl)-5-{[(2S)-2-(méthylamino)propanoyl]amino}-6-oxodécahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide] (non-preferred name) [French] [ACD/IUPAC Name]
1570231-89-8 [RN]
Pyrrolo[1,2-a][1,5]diazocine-8-carboxamide, 3,3'-(1,3-phenylenedisulfonyl)bis[N-(diphenylmethyl)decahydro-5-[[(2S)-2-(methylamino)-1-oxopropyl]amino]-6-oxo-, (5S,8S,10aR,5'S,8'S,10'aR)- [ACD/Index Name]
(5S,8S,10aR)-3-[3-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]sulfonyl]phenyl]sulfonyl-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
APG-1387
Pyrrolo(1,2-a)(1,5)diazocine-8-carboxamide, 3,3'-(1,3-phenylenebis(sulfonyl))bis(N-(diphenylmethyl)decahydro-5-(((2S)-2-(methylamino)-1-oxopropyl)amino)-6-oxo-, (5S,5'S,8S,8'S,10aR,10'ar)-

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: 1.681
Molar Refractivity: 311.9±0.4 cm3
#H bond acceptors: 20
#H bond donors: 6
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 4.09
ACD/LogD (pH 5.5): -0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 14.25
ACD/KOC (pH 7.4): 99.31
Polar Surface Area: 273 Å2
Polarizability: 123.6±0.5 10-24cm3
Surface Tension: 74.9±5.0 dyne/cm
Molar Volume: 824.7±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement