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402959-36-8

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Basic Information
CAS No.: 402959-36-8
Name: (1S,3aR,6aS)-(2S)-2-Cyclohexyl-N-(2-pyrazinylcarbonyl)glycyl-3-methyl-L-valyl-N-[(1S)-1-[2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]butyl]octahydrocyclopenta[c]pyrrole-1-carboxamide
Article Data: 7
Molecular Structure:
Molecular Structure of 402959-36-8 ((1S,3aR,6aS)-(2S)-2-Cyclohexyl-N-(2-pyrazinylcarbonyl)glycyl-3-methyl-L-valyl-N-[(1S)-1-[2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]butyl]octahydrocyclopenta[c]pyrrole-1-carboxamide)
Formula: C36H55N7O6
Molecular Weight: 681.87
Synonyms: (1S,3aR,6aS)-(2S)-2-Cyclohexyl-N-(2-pyrazinylcarbonyl)glycyl-3-methyl-L-valyl-N-[(1S)-1-[2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]butyl]octahydrocyclopenta[c]pyrrole-1-carboxamide;Cyclopenta[c]pyrrole-1-carboxaMide, (2S)-2-cyclohexyl-N-(2-pyrazinylcarbonyl)glycyl-3-Methyl-L-valyl-N-[(1S)-1-[2-(cyclopropylaMino)-1-hydroxy-2-oxoethyl]butyl]octahydro-, (1S,3aR,6aS)-;(1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxaMido)acetaMido)-3,3-diMethylbutanoyl)-N-((3S)-1-(cyclopropylaMino)-2-hydroxy-1-oxohexan-3-yl)octahydrocyclopenta[c]pyrrole-1-carboxaMide;Cyclopenta[c]pyrrole-1-carboxaMide, (2S)-2-cyclohexyl-N-(pyrazinylcarbonyl)glycyl-3-Methyl-L-valyl-N-[(1S)-1- [2-(cyclopropylaMino)-1-hydroxy-2-oxoethyl]butyl]octahydro-, (1S,3aR,6aS)-;Hydrotelaprevir
Density: 1.3±0.1 g/cm3
Boiling Point: 1006.9±65.0 °C at 760 mmHg
Flash Point: 562.8±34.3 °C
PSA: 196.68000
LogP: 5.27130
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Specification

The (1S,3aR,6aS)-(2S)-2-Cyclohexyl-N-(2-pyrazinylcarbonyl)glycyl-3-methyl-L-valyl-N-[(1S)-1-[2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]butyl]octahydrocyclopenta[c]pyrrole-1-carboxamide, with the CAS registry number 402959-36-8, is also known as Cyclopenta[c]pyrrole-1-carboxamide, (2S)-2-cyclohexyl-N-(pyrazinylcarbonyl)glycyl-3-methyl-L-valyl-N-[(1S)-1- [2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]butyl]octahydro-, (1S,3aR,6aS)-. This chemical's molecular formula is C36H55N7O6 and molecular weight is 681.87. What's more, its systematic name is (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-Cyclohexyl-2-[(2-pyrazinylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-3-hexanyl]octahydrocyclopenta[c]pyrrole-1-carb oxamide.

Physical properties of (1S,3aR,6aS)-(2S)-2-Cyclohexyl-N-(2-pyrazinylcarbonyl)glycyl-3-methyl-L-valyl-N-[(1S)-1-[2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]butyl]octahydrocyclopenta[c]pyrrole-1-carboxamide are: (1)ACD/LogP: 4.38±0.89; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 4.38; (4)ACD/LogD (pH 7.4): 4.38; (5)ACD/BCF (pH 5.5): 1256.03; (6)ACD/BCF (pH 7.4): 1256.00; (7)ACD/KOC (pH 5.5): 5748.90; (8)ACD/KOC (pH 7.4): 5748.77; (9)#H bond acceptors: 13; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 182.72 Å2; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 182.8±0.4 cm3; (15)Molar Volume: 543.1±5.0 cm3; (16)Polarizability: 72.5±0.5×10-24cm3; (17)Surface Tension: 61.2±5.0 dyne/cm; (18)Density: 1.3±0.1 g/cm3; (19)Flash Point: 562.8±34.3 °C; (20)Enthalpy of Vaporization: 154.0±3.0 kJ/mol; (21)Boiling Point: 1006.9±65.0 °C at 760 mmHg; (22)Vapour Pressure: 0.0±0.3 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCC[C@@H](C(C(=O)NC1CC1)O)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)c5cnccn5
(2)Std. InChI: InChI=1S/C36H55N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-30,44H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,29?,30+/m0/s1
(3)Std. InChIKey: FTZGWEAUHOMNIG-FAIVAVRGSA-N