Ombitasvir

C₅₀H₆₇N₇O₈CAS 1258226-87-7894.13 g/mol

Open in Covalent MOL file

Amide Tertiary amine

Properties

Molecular formula: C₅₀H₆₇N₇O₈
Molar mass: 894.13 g/mol
Exact mass: 893.5051 Da
logP: 8.10Crippen estimate
Polar surface area: 185.7 Å²
H-bond donors / acceptors: 4 / 9
Rotatable bonds: 13
Stereocentres: S, S, S, S, S, Sin SMILES atom order

Identifiers

CAS number

1258226-87-7

SMILES

COC(O)=N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](N=C(O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C

InChIKey

PIDFDZJZLOTZTM-KHVQSSSXSA-N

InChI

InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40-,41-,42-,43-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

L-Prolinamide, 2,2′-[[(2S,5S)-1-[4-(1,1-dimethylethyl)phenyl]-2,5-pyrrolidinediyl]di-4,1-phenylene]bis[N-(methoxycarbonyl)-L-valyl-
2,2′-[[(2S,5S)-1-[4-(1,1-Dimethylethyl)phenyl]-2,5-pyrrolidinediyl]di-4,1-phenylene]bis[N-(methoxycarbonyl)-L-valyl-L-prolinamide]
ABT 267

Work with Ombitasvir

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

N-[2-(S)-[(Methoxycarbonyl)amino]-3-methylbutyryl]-(5S)-5-Methyl-L-proline1335316-40-937 % similar Elbasvir1370468-36-236 % similar N-(Methoxycarbonyl)-L-valine74761-42-531 % similar N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]-L-ornithinamide159858-22-731 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook