ChemSpider 2D Image | (2r,6s,13ar,14ar,16as)-6-{[(Cyclopentyloxy)carbonyl]amino}-14a-[(Cyclopropylsulfonyl)carbamoyl]-5,16-Dioxooctadecahydrocyclopropa[e]pyrrolo[1,2-A][1,4]diazacyclopentadecin-2-Yl 3,4-Dihydroisoquinoline-2(1h)-Carboxylate | C37H51N5O9S

(2r,6s,13ar,14ar,16as)-6-{[(Cyclopentyloxy)carbonyl]amino}-14a-[(Cyclopropylsulfonyl)carbamoyl]-5,16-Dioxooctadecahydrocyclopropa[e]pyrrolo[1,2-A][1,4]diazacyclopentadecin-2-Yl 3,4-Dihydroisoquinoline-2(1h)-Carboxylate

  • Molecular FormulaC37H51N5O9S
  • Average mass741.894 Da
  • Monoisotopic mass741.340759 Da
  • ChemSpider ID35033771
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2R,6S,13aR,14aR,16aS)-6-{[(Cyclopentyloxy)carbonyl]amino}-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxooctadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 3,4-dihydro-2(1H)-isoqu inolinecarboxylate [ACD/IUPAC Name]
(2r,6s,13ar,14ar,16as)-6-{[(Cyclopentyloxy)carbonyl]amino}-14a-[(Cyclopropylsulfonyl)carbamoyl]-5,16-Dioxooctadecahydrocyclopropa[e]pyrrolo[1,2-A][1,4]diazacyclopentadecin-2-Yl 3,4-Dihydroisoquinoline-2(1h)-Carboxylate
(2R,6S,13aR,14aR,16aS)-6-{[(Cyclopentyloxy)carbonyl]amino}-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxooctadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl-3,4-dihydro-2(1H)-isoch inolincarboxylat [German] [ACD/IUPAC Name]
2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-, (2R,6S,13aR,14aR,16aS)-6-[[(cyclopentyloxy)carbonyl]amino]-14a-[[(cyclopropylsulfonyl)amino]carbonyl]octadecahydro-5,16-dioxocyclopropa[e]pyrrolo[1,2-a ][1,4]diazacyclopentadecin-2-yl ester [ACD/Index Name]
3,4-Dihydro-2(1H)-isoquinoléinecarboxylate de (2R,6S,13aR,14aR,16aS)-6-{[(cyclopentyloxy)carbonyl]amino}-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxooctadécahydrocyclopropa[e]pyrrolo[1,2-a][1,4]dia zacyclopentadécin-2-yle [French] [ACD/IUPAC Name]

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: 1.629
Molar Refractivity: 189.5±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 11.07
ACD/KOC (pH 5.5): 112.66
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.23
Polar Surface Area: 189 Å2
Polarizability: 75.1±0.5 10-24cm3
Surface Tension: 68.5±5.0 dyne/cm
Molar Volume: 533.5±5.0 cm3

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