CAS No.1214735-16-6,BMS-790052 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1214735-16-6
Name:	BMS-790052
Article Data:	13

Formula:	C₄₀H₅₀N₈O₆
Molecular Weight:	738.887
Synonyms:	Daclatasvir (BMS-790052)
Density:	1.25 g/cm³
Boiling Point:	1071.239 °C at 760 mmHg
Flash Point:	601.664 °C
PSA:	181.62000
LogP:	6.50660

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Specification

The BMS-790052 is an organic compound with the formula C₄₀H₅₀N₈O₆. The systematic name of this chemical is methyl N-[(1S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate. With the CAS registry number 1214735-16-6, it is also named as dimethyl (2S,2'S)-1,1'-((2S,2'S)-2,2'-(4,4'-(biphenyl-4,4'-diyl)bis(1H-imidazole-4,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl)dicarbamate.

Physical properties about BMS-790052 are: (1)ACD/LogP: 3.05; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 1.925; (4)ACD/LogD (pH 7.4): 3.024; (5)ACD/BCF (pH 5.5): 9.202; (6)ACD/BCF (pH 7.4): 115.45; (7)ACD/KOC (pH 5.5): 81.753; (8)ACD/KOC (pH 7.4): 1025.687; (9)#H bond acceptors: 14; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 174.64 Å²; (13)Index of Refraction: 1.595; (14)Molar Refractivity: 200.8 cm³; (15)Molar Volume: 591.108 cm³; (16)Polarizability: 79.603×10^-24cm³; (17)Surface Tension: 55.402 dyne/cm; (18)Density: 1.25 g/cm³; (19)Flash Point: 601.664 °C; (20)Enthalpy of Vaporization: 157.395 kJ/mol; (21)Boiling Point: 1071.239 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)[C@@H](C(=O)N1CCC[C@H]1c2[nH]cc(n2)c3ccc(cc3)c4ccc(cc4)c5c[nH]c(n5)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC
(2)InChI: InChI=1/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
(3)InChIKey: FKRSSPOQAMALKA-CUPIEXAXBX
(4)Std. InChI: InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
(5)Std. InChIKey: FKRSSPOQAMALKA-CUPIEXAXSA-N