(1S,3aR,6aS)-2-[(2S)-2-[[(2S)-2-Cyclohexyl-2-[(2-pyrazinylcarbonyl)amino]acetyl]amino]-3,3-dimethyl-1-oxobutyl]octahydrocyclopenta[c]pyrrole-1-carboxylic acid tert-butyl ester supplier

Name
(1S,3aR,6aS)-2-[(2S)-2-[[(2S)-2-Cyclohexyl-2-[(2-pyrazinylcarbonyl)amino]acetyl]amino]-3,3-dimethyl-1-oxobutyl]octahydrocyclopenta[c]pyrrole-1-carboxylic acid tert-butyl ester
EINECS
CAS No. 926276-19-9
Article Data2
CAS DataBase
Density 1.2±0.1 g/cm³
Solubility
Melting Point
Formula C₃₁H₄₇N₅O₅
Boiling Point 779.1±60.0 °C at 760 mmHg
Molecular Weight 569.745
Flash Point 425.0±32.9 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms (1S,3aR,6aS)-2-[(2S)-2-[[(2S)-2-Cyclohexyl-2-[(2-pyrazinylcarbonyl)amino]acetyl]amino]-3,3-dimethyl-1-oxobutyl]octahydrocyclopenta[c]pyrrole-1-carboxylic acid tert-butyl ester;Des[N-[(1S)-1-[2-(cyclopropylaMino)-2-oxoacetyl]butyl]carboxaMido] 1-tert-Butyloxycarbonyl Telaprevir;Cyclopenta[c]pyrrole-1-carboxylic acid, 2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-pyrazinylcarbonyl)aMino]acetyl]aMino]-3,3-diMethyl-1-oxobutyl]octahydro-, 1,1-diMethylethyl ester, (1S,3aR,6aS)-;(1S,3aR,6aS)-tert-butyl 2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxaMido)acetaMido)-3,3-diMethylbutanoyl)octahydrocyclopenta[c]pyrrole-1-carboxylate
PSA 137.57000
LogP 5.00800

(1S,3aR,6aS)-2-[(2S)-2-[[(2S)-2-Cyclohexyl-2-[(2-pyrazinylcarbonyl)amino]acetyl]amino]-3,3-dimethyl-1-oxobutyl]octahydrocyclopenta[c]pyrrole-1-carboxylic acid tert-butyl ester Specification

The (1S,3aR,6aS)-2-[(2S)-2-[[(2S)-2-Cyclohexyl-2-[(2-pyrazinylcarbonyl)amino]acetyl]amino]-3,3-dimethyl-1-oxobutyl]octahydrocyclopenta[c]pyrrole-1-carboxylic acid tert-butyl ester, with the CAS registry number 926276-19-9, is also known as Cyclopenta[c]pyrrole-1-carboxylic acid, 2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-pyrazinylcarbonyl)amino]acetyl]amino]-3,3-dimethyl-1-oxobutyl]octahydro-, 1,1-dimethylethyl ester. This chemical's molecular formula is C₃₁H₄₇N₅O₅ and molecular weight is 569.74. What's more, its systematic name is 2-Methyl-2-propanyl (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(2-pyrazinylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]octahydrocyclopenta[c]pyrrole-1-carboxylate.

Physical properties of (1S,3aR,6aS)-2-[(2S)-2-[[(2S)-2-Cyclohexyl-2-[(2-pyrazinylcarbonyl)amino]acetyl]amino]-3,3-dimethyl-1-oxobutyl]octahydrocyclopenta[c]pyrrole-1-carboxylic acid tert-butyl ester are: (1)ACD/LogP: 5.27±0.74; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 5.27; (4)ACD/LogD (pH 7.4): 5.27; (5)ACD/BCF (pH 5.5): 5936.96; (6)ACD/BCF (pH 7.4): 5936.86; (7)ACD/KOC (pH 5.5): 17486.68; (8)ACD/KOC (pH 7.4): 17486.37; (9)#H bond acceptors: 10; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 130.59 Å²; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 154.2±0.3 cm³; (15)Molar Volume: 489.5±3.0 cm³; (16)Polarizability: 61.1±0.5×10^-24cm³; (17)Surface Tension: 48.6±3.0 dyne/cm; (18)Density: 1.2±0.1 g/cm³; (19)Flash Point: 425.0±32.9 °C; (20)Enthalpy of Vaporization: 113.4±3.0 kJ/mol; (21)Boiling Point: 779.1±60.0 °C at 760 mmHg; (22)Vapour Pressure: 0.0±2.7 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)[C@@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)OC(C)(C)C)NC(=O)[C@H](C3CCCCC3)NC(=O)c4cnccn4
(2)Std. InChI: InChI=1S/C31H47N5O5/c1-30(2,3)25(28(39)36-18-20-13-10-14-21(20)24(36)29(40)41-31(4,5)6)35-27(38)23(19-11-8-7-9-12-19)34-26(37)22-17-32-15-16-33-22/h15-17,19-21,23-25H,7-14,18H2,1-6H3,(H,34,37)(H,35,38)/t20-,21-,23-,24-,25+/m0/s1
(3)Std. InChIKey: WWMMJDGQZAJVKE-RSPHESMNSA-N

Product Name

(1S,3aR,6aS)-2-[(2S)-2-[[(2S)-2-Cyclohexyl-2-[(2-pyrazinylcarbonyl)amino]acetyl]amino]-3,3-dimethyl-1-oxobutyl]octahydrocyclopenta[c]pyrrole-1-carboxylic acid tert-butyl ester

(1S,3aR,6aS)-2-[(2S)-2-[[(2S)-2-Cyclohexyl-2-[(2-pyrazinylcarbonyl)amino]acetyl]amino]-3,3-dimethyl-1-oxobutyl]octahydrocyclopenta[c]pyrrole-1-carboxylic acid tert-butyl ester Specification

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