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Search term: XWJGZMVWOIPRDB-SZAHLOSFSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (13S,16R)-16-[(Benzylsulfonyl)amino]-N-(4-carbamimidoylbenzyl)-15-oxo-2,7-dioxa-14-azatricyclo[16.2.2.2~8,11~]tetracosa-1(20),4,8,10,18,21,23-heptaene-13-carboxamide | C37H39N5O6S

(13S,16R)-16-[(Benzylsulfonyl)amino]-N-(4-carbamimidoylbenzyl)-15-oxo-2,7-dioxa-14-azatricyclo[16.2.2.28,11]tetracosa-1(20),4,8,10,18,21,23-heptaene-13-carboxamide

  • Molecular FormulaC37H39N5O6S
  • Average mass681.800 Da
  • Monoisotopic mass681.262085 Da
  • ChemSpider ID28525340

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(13S,16R)-16-[(Benzylsulfonyl)amino]-N-(4-carbamimidoylbenzyl)-15-oxo-2,7-dioxa-14-azatricyclo[16.2.2.28,11]tetracosa-1(20),4,8,10,18,21,23-heptaen-13-carboxamid [German] [ACD/IUPAC Name]
(13S,16R)-16-[(Benzylsulfonyl)amino]-N-(4-carbamimidoylbenzyl)-15-oxo-2,7-dioxa-14-azatricyclo[16.2.2.28,11]tetracosa-1(20),4,8,10,18,21,23-heptaene-13-carboxamide [ACD/IUPAC Name]
(13S,16R)-16-[(Benzylsulfonyl)amino]-N-(4-carbamimidoylbenzyl)-15-oxo-2,7-dioxa-14-azatricyclo[16.2.2.28,11]tétracosa-1(20),4,8,10,18,21,23-heptaène-13-carboxamide [French] [ACD/IUPAC Name]
2,7-Dioxa-14-azatricyclo[16.2.2.28,11]tetracosa-4,8,10,18,20,21,23-heptaene-13-carboxamide, N-[[4-(aminoiminomethyl)phenyl]methyl]-15-oxo-16-[[(phenylmethyl)sulfonyl]amino]-, (13S,16R)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.641
Molar Refractivity: 187.6±0.5 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 3.67
ACD/KOC (pH 5.5): 23.86
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 3.56
ACD/KOC (pH 7.4): 23.12
Polar Surface Area: 181 Å2
Polarizability: 74.4±0.5 10-24cm3
Surface Tension: 54.7±7.0 dyne/cm
Molar Volume: 519.7±7.0 cm3

Click to predict properties on the Chemicalize site


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