ChemSpider 2D Image | Integerrenine | C31H42N4O4

Integerrenine

  • Molecular FormulaC31H42N4O4
  • Average mass534.690 Da
  • Monoisotopic mass534.320618 Da
  • ChemSpider ID4444909

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S,3R)-2-(Dimethylamino)-3-methyl-N-[(3R,4S,7S)-7-(2-methylpropyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]pentanamide
18067-39-5 [RN]
Integerrenine
N-[(3R,4S,7S,10Z)-7-Isobutyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-N2,N2-dimethyl-L-alloisoleucinamid [German] [ACD/IUPAC Name]
N-[(3R,4S,7S,10Z)-7-Isobutyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-N2,N2-dimethyl-L-alloisoleucinamide [ACD/IUPAC Name]
N-[(3R,4S,7S,10Z)-7-Isobutyl-5,8-dioxo-3-phényl-2-oxa-6,9-diazabicyclo[10.2.2]hexadéca-1(14),10,12,15-tétraén-4-yl]-N2,N2-diméthyl-L-alloisoleucinamide [French] [ACD/IUPAC Name]
Pentanamide, 2-(dimethylamino)-3-methyl-N-[(3R,4S,7S,10Z)-7-(2-methylpropyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]-, (2S,3R)- [ACD/Index Name]

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

C10005 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 784.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 114.1±3.0 kJ/mol
Flash Point: 428.1±32.9 °C
Index of Refraction: 1.582
Molar Refractivity: 154.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.17
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 24.70
ACD/KOC (pH 5.5): 117.21
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 704.91
ACD/KOC (pH 7.4): 3345.45
Polar Surface Area: 100 Å2
Polarizability: 61.1±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 461.8±5.0 cm3

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