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Search term: BKSCOHJNKDJECO-XZWHSSHBSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (8S,11R)-11-[(Benzylsulfonyl)amino]-N-(4-carbamimidoylbenzyl)-10-oxo-3,4,5,9,14,15,16-heptaazatetracyclo[16.3.1.1~3,6~.1~13,16~]tetracosa-1(22),4,6(24),13(23),14,18,20-heptaene-8-carboxamide | C33H35N11O4S

(8S,11R)-11-[(Benzylsulfonyl)amino]-N-(4-carbamimidoylbenzyl)-10-oxo-3,4,5,9,14,15,16-heptaazatetracyclo[16.3.1.13,6.113,16]tetracosa-1(22),4,6(24),13(23),14,18,20-heptaene-8-carboxamide

  • Molecular FormulaC33H35N11O4S
  • Average mass681.767 Da
  • Monoisotopic mass681.259399 Da
  • ChemSpider ID28500991

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(8S,11R)-11-[(Benzylsulfonyl)amino]-N-(4-carbamimidoylbenzyl)-10-oxo-3,4,5,9,14,15,16-heptaazatetracyclo[16.3.1.13,6.113,16]tetracosa-1(22),4,6(24),13(23),14,18,20-heptaen-8-carboxamid [German] [ACD/IUPAC Name]
(8S,11R)-11-[(Benzylsulfonyl)amino]-N-(4-carbamimidoylbenzyl)-10-oxo-3,4,5,9,14,15,16-heptaazatetracyclo[16.3.1.13,6.113,16]tetracosa-1(22),4,6(24),13(23),14,18,20-heptaene-8-carboxamide [ACD/IUPAC Name]
(8S,11R)-11-[(Benzylsulfonyl)amino]-N-(4-carbamimidoylbenzyl)-10-oxo-3,4,5,9,14,15,16-heptaazatétracyclo[16.3.1.13,6.113,16]tétracosa-1(22),4,6(24),13(23),14,18,20-heptaène-8-carboxamide [French] [ACD/IUPAC Name]
3,4,5,9,14,15,16-Heptaazatetracyclo[16.3.1.13,6.113,16]tetracosa-1(22),4,6(24),13(23),14,18,20-heptaene-8-carboxamide, N-[[4-(aminoiminomethyl)phenyl]methyl]-10-oxo-11-[[(phenylmethyl)sulfonyl]ami no]-, (8S,11R)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.744
Molar Refractivity: 183.9±0.5 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -0.34
ACD/LogD (pH 5.5): -1.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 224 Å2
Polarizability: 72.9±0.5 10-24cm3
Surface Tension: 69.8±7.0 dyne/cm
Molar Volume: 454.2±7.0 cm3

Click to predict properties on the Chemicalize site


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