Yimitasvir
methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1R,8S)-6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Molecular Identity
Yimitasvir
methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1R,8S)-6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID: 121427236
2D Structure
Properties
C49H58N8O6
Molecular Formula
855.00
Molecular Weight
g/mol
854.4479
Exact Mass
Da
7.8
XLogP
Above Lipinski threshold
175
TPSA
May have limited oral absorption
4
H-Bond Donors
8
H-Bond Acceptors
1640
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)C(C(=O)N1CCCC1C2=NC3=C(N2)C=C(C=C3)C4=C5C6CCC(C6)C5=C(C=C4)C7=CC=C(C=C7)C8=CN=C(N8)C9CCCN9C(=O)C(C(C)C)NC(=O)OC)NC(=O)OCIsomeric SMILES
SMILES: CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC3=C(N2)C=C(C=C3)C4=C5[C@H]6CC[C@H](C6)C5=C(C=C4)C7=CC=C(C=C7)C8=CN=C(N8)[C@@H]9CCCN9C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OCSynonyms(18)
YimitasvirDAG1811959593-23-7DAG-181K465JAH79PCARBAMIC ACID, N-((1S)-2-METHYL-1-(((2S)-2-(5-(4-((1S,4R)-1,2,3,4-TETRAHYDRO-8-(2-((2S)-1-((2S)-2-((METHOXYCARBONYL)AMINO)-3-METHYL-1-OXOBUTYL)-2-PYRROLIDINYL)-1H-BENZIMIDAZOL-6-YL)-1,4-METHANONAPHTHALEN-5-YL)PHENYL)-1H-IMIDAZOL-2-YL)-1-PYRROLIDINYL)CARBONYL)PROPYL)-, METHYL ESTERRefChem:195640UNII-K465JAH79PYimitasvir [WHO-DD]orb1982805CHEMBL5095203SCHEMBL17858338SCHEMBL29409484HY-147358ADA-59220
Data from PubChem (NCBI)
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