Basic information
- Name:
N-(Benzyloxycarbonyl)glycyl-L-prolyl-N5-carbamoyl-N-(4-nitrophenyl)-L-ornithinamide
- CAS No.:
83575-46-6
- Molecular Structure:
- Formula:
- C27H33N7O8
- Molecular Weight:
- 583.59302
- Synonyms:
- benzyl N-[2-[(2S)-2-[[(1S)-1-[(4-nitrophenyl)carbamoyl]-4-ureido-butyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]carbamate;
- EINECS:
- 280-496-5
- Density:
- 1.381 g/cm3
- Boiling Point:
- 953.5 °C at 760 mmHg
- Flash Point:
- 530.4 °C
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Specification
The N-(Benzyloxycarbonyl)glycyl-L-prolyl-N5-carbamoyl-N-(4-nitrophenyl)-L-ornithinamide, with the CAS registry number 83575-46-6 and EINECS registry number 280-496-5, has the systematic name of benzyl N-[2-[(2S)-2-[[(1S)-1-[(4-nitrophenyl)carbamoyl]-4-ureido-butyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]carbamate. And the molecular formula of the chemical is C27H33N7O8.
The characteristics of N-(Benzyloxycarbonyl)glycyl-L-prolyl-N5-carbamoyl-N-(4-nitrophenyl)-L-ornithinamide are as followings: (1)ACD/LogP: 1.91; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 1.9; (4)ACD/LogD (pH 7.4): 1.9; (5)#H bond acceptors: 15; (6)#H bond donors: 6; (7)#Freely Rotating Bonds: 14; (8)Polar Surface Area: 217.78 Å2; (9)Index of Refraction: 1.624; (10)Molar Refractivity: 149.18 cm3; (11)Molar Volume: 422.4 cm3; (12)Polarizability: 59.13×10-24cm3; (13)Surface Tension: 68.9 dyne/cm; (14)Density: 1.381 g/cm3; (15)Flash Point: 530.4 °C; (16)Enthalpy of Vaporization: 138.94 kJ/mol; (17)Boiling Point: 953.5 °C at 760 mmHg; (18)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(cc1)[N+]([O-])=O)[C@@H]3CCCN3C(=O)CNC(=O)OCc2ccccc2
(2)InChI: InChI=1/C27H33N7O8/c28-26(38)29-14-4-8-21(24(36)31-19-10-12-20(13-11-19)34(40)41)32-25(37)22-9-5-15-33(22)23(35)16-30-27(39)42-17-18-6-2-1-3-7-18/h1-3,6-7,10-13,21-22H,4-5,8-9,14-17H2,(H,30,39)(H,31,36)(H,32,37)(H3,28,29,38)/t21-,22-/m0/s1
(3)InChIKey: QCQONFZCKBEQNG-VXKWHMMOBQ