Ombitasvir

C50H67N7O8CAS 1258226-87-7894.13 g/mol

Open in Covalent MOL file
OONHONONHNHONONHOON
AmideTertiary 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 Ų
H-bond donors / acceptors
4 / 9
Rotatable bonds
13
Stereocentres
S, S, S, S, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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

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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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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