ChemSpider 2D Image | SP4160 | C33H42Cl2N8O4

SP4160

  • Molecular FormulaC33H42Cl2N8O4
  • Average mass685.644 Da
  • Monoisotopic mass684.270630 Da
  • ChemSpider ID571220

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

N-{2-[4-(3-{4-[(4-Acetamidobenzyl)oxy]-2,3-dichlorophenyl}-1-methyl-1H-pyrazol-5-yl)-1-piperidinyl]-2-oxoethyl}-N2-(diaminomethylene)-D-leucinamide [ACD/IUPAC Name]
N-{2-[4-(3-{4-[(4-Acétamidobenzyl)oxy]-2,3-dichlorophényl}-1-méthyl-1H-pyrazol-5-yl)-1-pipéridinyl]-2-oxoéthyl}-N2-(diaminométhylène)-D-leucinamide [French] [ACD/IUPAC Name]
N-{2-[4-(3-{4-[(4-Acetamidobenzyl)oxy]-2,3-dichlorphenyl}-1-methyl-1H-pyrazol-5-yl)-1-piperidinyl]-2-oxoethyl}-N2-(diaminomethylen)-D-leucinamid [German] [ACD/IUPAC Name]
Pentanamide, N-[2-[4-[3-[4-[[4-(acetylamino)phenyl]methoxy]-2,3-dichlorophenyl]-1-methyl-1H-pyrazol-5-yl]-1-piperidinyl]-2-oxoethyl]-2-[(diaminomethylene)amino]-4-methyl-, (2R)- [ACD/Index Name]
SP4160
(2R)-2-[(diaminomethylidene)amino]-N-{2-[4-(3-{2,3-dichloro-4-[(4-acetamidophenyl)methoxy]phenyl}-1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-4-methylpentanamide
(2R)-2-[(diaminomethylidene)amino]-N-{2-[4-(5-{2,3-dichloro-4-[(4-acetamidophenyl)methoxy]phenyl}-2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-4-methylpentanamide
2-GUANIDINO-4-METHYL-PENTANOIC ACID [2-(4-{5-[4-(4-ACETYLAMINO-BENZYLOXY)-2,3-DICHLORO-PHENYL]-2-METHYL-2H-PYRAZOL-3-YL}-PIPERIDIN-1-YL)-2-OXO-ETHYL]-AMIDE
FRI

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.650
Molar Refractivity: 180.8±0.5 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 3.61
ACD/KOC (pH 5.5): 23.57
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 3.68
ACD/KOC (pH 7.4): 23.99
Polar Surface Area: 170 Å2
Polarizability: 71.7±0.5 10-24cm3
Surface Tension: 52.5±7.0 dyne/cm
Molar Volume: 495.9±7.0 cm3

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