ChemSpider 2D Image | (4S,7R)-N-[(4S,5R,7S)-8-{[(2S)-1-(Benzylamino)-3-methyl-1-oxo-2-butanyl]amino}-5-hydroxy-2,7-dimethyl-8-oxo-4-octanyl]-4-isopropyl-2,5,9-trioxo-1-oxa-3,6,10-triazacyclohexadecane-7-carboxamide | C38H62N6O8

(4S,7R)-N-[(4S,5R,7S)-8-{[(2S)-1-(Benzylamino)-3-methyl-1-oxo-2-butanyl]amino}-5-hydroxy-2,7-dimethyl-8-oxo-4-octanyl]-4-isopropyl-2,5,9-trioxo-1-oxa-3,6,10-triazacyclohexadecane-7-carboxamide

  • Molecular FormulaC38H62N6O8
  • Average mass730.934 Da
  • Monoisotopic mass730.462891 Da
  • ChemSpider ID26329714

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(4S,7R)-N-[(4S,5R,7S)-8-{[(2S)-1-(Benzylamino)-3-methyl-1-oxo-2-butanyl]amino}-5-hydroxy-2,7-dimethyl-8-oxo-4-octanyl]-4-isopropyl-2,5,9-trioxo-1-oxa-3,6,10-triazacyclohexadecan-7-carboxamid [German] [ACD/IUPAC Name]
(4S,7R)-N-[(4S,5R,7S)-8-{[(2S)-1-(Benzylamino)-3-methyl-1-oxo-2-butanyl]amino}-5-hydroxy-2,7-dimethyl-8-oxo-4-octanyl]-4-isopropyl-2,5,9-trioxo-1-oxa-3,6,10-triazacyclohexadecane-7-carboxamide [ACD/IUPAC Name]
(4S,7R)-N-[(4S,5R,7S)-8-{[(2S)-1-(Benzylamino)-3-méthyl-1-oxo-2-butanyl]amino}-5-hydroxy-2,7-diméthyl-8-oxo-4-octanyl]-4-isopropyl-2,5,9-trioxo-1-oxa-3,6,10-triazacyclohexadécane-7-carboxamide [French] [ACD/IUPAC Name]
1-Oxa-3,6,10-triazacyclohexadecane-7-carboxamide, N-[(1S,2R,4S)-2-hydroxy-4-methyl-5-[[(1S)-2-methyl-1-[[(phenylmethyl)amino]carbonyl]propyl]amino]-1-(2-methylpropyl)-5-oxopentyl]-4-(1-methylethyl)-2, 5,9-trioxo-, (4S,7R)- [ACD/Index Name]
(2S,4R,5S)-N-[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]-4-hydroxy-2,7-dimethyl-5-{[(4S,7R)-2,5,9-trioxo-4-(propan-2-yl)-1-oxa-3,6,10-triazacyclohexadecan-7-yl]formamido}octanamide
(2S,4R,5S)-N-[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]-4-hydroxy-5-{[(4S,7R)-4-isopropyl-2,5,9-trioxo-1-oxa-3,6,10-triazacyclohexadecan-7-yl]formamido}-2,7-dimethyloctanamide

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

MMI-175 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 1093.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 168.1±3.0 kJ/mol
Flash Point: 614.9±34.3 °C
Index of Refraction: 1.503
Molar Refractivity: 196.6±0.3 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.90
ACD/KOC (pH 5.5): 512.72
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.90
ACD/KOC (pH 7.4): 512.61
Polar Surface Area: 204 Å2
Polarizability: 77.9±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 664.6±3.0 cm3

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