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Inherent Properties, Identifiers and References
ChemSpider ID: 21106009
Empirical Formula: C27H31N3O5
Molecular Weight: 477.5521
Nominal Mass: 477 Da
Average Mass: 477.5521 Da
Monoisotopic Mass: 477.226371 Da
Systematic Name: tert-butyl N-[2-[[2-(benzylamino)-2-oxo-1-phenyl-ethyl]-(2-furylm​ethyl)amino]-2-oxo-ethyl]carbamate
SMILES: O=C(CNC(=O)OC(C)(C)C)N(Cc1ccco1)C(c2ccccc2)C(=O)NCc3ccccc3
InChI: InChI=1/C27H31N3O5/c1-27(2,3)35-26(33)29-18-23(31)30(19-22-15-10-​16-34-22)24(21-13-8-5-9-14-21)25(32)28-17-20-11-6-4-7-12-20/h4-16​,24H,17-19H2,1-3H3,(H,28,32)(H,29,33)
InChIKey: COBIEQVPXUIPRH-UHFFFAOYAQ
Std. InChI: InChI=1S/C27H31N3O5/c1-27(2,3)35-26(33)29-18-23(31)30(19-22-15-10​-16-34-22)24(21-13-8-5-9-14-21)25(32)28-17-20-11-6-4-7-12-20/h4-1​6,24H,17-19H2,1-3H3,(H,28,32)(H,29,33)
Std. InChIKey: COBIEQVPXUIPRH-UHFFFAOYSA-N
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Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

carbamic ​acid, N-[​2-[(2-fur​anylmethy​l)[2-oxo-​1-phenyl-​2-[(pheny​lmethyl)a​mino]ethy​l]amino]-​2-oxoethy​l]-, 1,1-​dimethyle​thyl ester

tert-buty​l (2-{[2-​(benzylam​ino)-2-ox​o-1-pheny​lethyl](f​uran-2-yl​methyl)am​ino}-2-ox​oethyl)ca​rbamate

ACD/LogP: 4.43 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 4.43 ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 5.5): ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5): ACD/KOC (pH 7.4):
#H bond acceptors: 8 #H bond donors: 2
#Freely Rotating Bonds: 11 Polar Surface Area: 100.88 Å2
Index of Refraction: 1.574 Molar Refractivity: 131.48 cm3
Molar Volume: 398.4 cm3 Polarizability: 52.12 10-24cm3
Surface Tension: 48.3 dyne/cm Density: 1.198 g/cm3
Flash Point: 382.9 °C Enthalpy of Vaporization: 103.77 kJ/mol
Boiling Point: 709.5 °C at 760 mmHg Vapour Pressure: 5.57E-20 mmHg at 25°C