tert-butyl 2-[[(3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylate

C34H36N6O5 — CID 156762959

IUPACtert-butyl 2-[[(3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(-n3c(=O)n([C@H]4CCN(Cc5ncc(C(=O)OC(C)(C)C)n5C)C4)c4ccccc43)cn2)cc1
InChIInChI=1S/C34H36N6O5/c1-34(2,3)45-32(42)29-19-36-30(37(29)4)21-38-17-16-25(20-38)40-28-9-7-6-8-27(28)39(33(40)43)24-14-15-26(35-18-24)22-10-12-23(13-11-22)31(41)44-5/h6-15,18-19,25H,16-17,20-21H2,1-5H3/t25-/m0/s1
InChIKeyYNVJTBCRTLYAKV-VWLOTQADSA-N
MW608.70 g/mol
LogP4.78
Rot. Bonds7

About tert-butyl 2-[[(3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylate

tert-butyl 2-[[(3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylate (PubChem CID 156762959) has the molecular formula C34H36N6O5 and a molecular weight of 608.70 g/mol. Its IUPAC name is tert-butyl 2-[[(3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylate
PubChem CID156762959
Molecular FormulaC34H36N6O5
Molecular Weight608.70 g/mol
Exact Mass608.27
IUPAC Nametert-butyl 2-[[(3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(-n3c(=O)n([C@H]4CCN(Cc5ncc(C(=O)OC(C)(C)C)n5C)C4)c4ccccc43)cn2)cc1
InChIInChI=1S/C34H36N6O5/c1-34(2,3)45-32(42)29-19-36-30(37(29)4)21-38-17-16-25(20-38)40-28-9-7-6-8-27(28)39(33(40)43)24-14-15-26(35-18-24)22-10-12-23(13-11-22)31(41)44-5/h6-15,18-19,25H,16-17,20-21H2,1-5H3/t25-/m0/s1
InChIKeyYNVJTBCRTLYAKV-VWLOTQADSA-N
XLogP4.78
TPSA113.48 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.70
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate
CID 156762938
tert-butyl (3S)-3-[1-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidine-1-carboxylate
CID 156762926
2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-6-methoxy-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid
CID 146451041
methyl 2-[[(3S)-3-[1-[3-hydroxy-4-(4-methoxycarbonylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate
CID 146451077
3-methyl-2-[[(3S)-3-[5-(oxan-4-ylcarbamoyl)-2-oxo-1-(4-phenylphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]imidazole-4-carboxylic acid
CID 150963547
2-[[2-[6-(4-carboxyphenyl)-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-3-methylimidazole-4-carboxylic acid
CID 163501073
3-[(3R)-3-[1-(6-chloro-3-pyridinyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropanoic acid
CID 146451063
2-[[(3S)-3-[1-[4-[4-(1-hydroxyethenyl)phenyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylic acid
CID 158462438
methyl 6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-3-carboxylate
CID 90017587
4-[5-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-pyridinyl]benzoic acid
CID 166779503
tert-butyl 3-(1-methyl-2-oxo-5-pyrazolo[1,5-a]pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 67123588
tert-butyl (4R)-4-[6-amino-7-(4-methoxycarbonylphenyl)-8-oxopurin-9-yl]-2-[4-[6-amino-9-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-8-oxopurin-7-yl]benzoyl]oxypyrrolidine-1-carboxylate
CID 138705238

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylate?
The IUPAC name of tert-butyl 2-[[(3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylate (CID 156762959) is tert-butyl 2-[[(3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[(3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylate is COC(=O)c1ccc(-c2ccc(-n3c(=O)n([C@H]4CCN(Cc5ncc(C(=O)OC(C)(C)C)n5C)C4)c4ccccc43)cn2)cc1.
What is the InChIKey of tert-butyl 2-[[(3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylate?
The InChIKey is YNVJTBCRTLYAKV-VWLOTQADSA-N. The full InChI is InChI=1S/C34H36N6O5/c1-34(2,3)45-32(42)29-19-36-30(37(29)4)21-38-17-16-25(20-38)40-28-9-7-6-8-27(28)39(33(40)43)24-14-15-26(35-18-24)22-10-12-23(13-11-22)31(41)44-5/h6-15,18-19,25H,16-17,20-21H2,1-5H3/t25-/m0/s1.
What are the key properties of tert-butyl 2-[[(3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylate?
tert-butyl 2-[[(3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylate has a molecular weight of 608.70 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylate is sourced from PubChem (CID 156762959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).