[(3S,4S)-1-acetyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate

C27H26N4O3 — CID 72946536

IUPAC[(3S,4S)-1-acetyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate
SMILESCC(=O)N1C[C@H](Nc2nc3ccc(C)cc3[nH]2)[C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C27H26N4O3/c1-17-8-13-22-23(14-17)29-27(28-22)30-24-15-31(18(2)32)16-25(24)34-26(33)21-11-9-20(10-12-21)19-6-4-3-5-7-19/h3-14,24-25H,15-16H2,1-2H3,(H2,28,29,30)/t24-,25-/m0/s1
InChIKeyOHJAFPHKQIRVIC-DQEYMECFSA-N
MW454.53 g/mol
LogP4.41
Rot. Bonds5

About [(3S,4S)-1-acetyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate

[(3S,4S)-1-acetyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate (PubChem CID 72946536) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is [(3S,4S)-1-acetyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(3S,4S)-1-acetyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate
PubChem CID72946536
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name[(3S,4S)-1-acetyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate
SMILESCC(=O)N1C[C@H](Nc2nc3ccc(C)cc3[nH]2)[C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C27H26N4O3/c1-17-8-13-22-23(14-17)29-27(28-22)30-24-15-31(18(2)32)16-25(24)34-26(33)21-11-9-20(10-12-21)19-6-4-3-5-7-19/h3-14,24-25H,15-16H2,1-2H3,(H2,28,29,30)/t24-,25-/m0/s1
InChIKeyOHJAFPHKQIRVIC-DQEYMECFSA-N
XLogP4.41
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3S,4S)-1-acetyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate with MolForge

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Related Compounds

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(2S)-3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 9830626
1'-(5-cyano-1H-benzimidazol-2-yl)-spiro[isobenzofuran-1,4'-piperidin)-3-one
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1'-(5-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)-3H-spiro[isobenzofuran-1,4'-piperidin]-3-one
CID 10110741
Methyl 4-[[3-[[1-(2-dimethylaminoethyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoate
CID 15956499
1'-(5,6-dimethyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 20587799
methyl 2-(3-oxo-3H-spiro[isobenzofuran-1,4''-piperidine]-1''-yl)-1H-benzo[d]imidazole-5-carboxylate
CID 20587808
1''-(5-fluoro-1H-benzo[d]imidazol-2-yl)-3H-spiro[isobenzofuran-1,4''-piperidin]-3-one
CID 22325323
1''-(1H-benzo[d]imidazol-2-yl)-3H-spiro[isobenzofuran-1,4''-piperidin]-3-one
CID 22325344
1a(2)-(6-Methyl-1H-benzimidazol-2-yl)spiro[isobenzofuran-1(3H),4a(2)-piperidin]-3-one
CID 22325346
methyl 4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
CID 45272732
2-[(5R)-5-benzyl-3-[(1R)-1-(4-fluorophenyl)ethyl]-2,4-dioxo-1,3-oxazolidin-5-yl]-N-methyl-3H-benzimidazole-5-carboxamide
CID 71550109

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-acetyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate?
The IUPAC name of [(3S,4S)-1-acetyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate (CID 72946536) is [(3S,4S)-1-acetyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate.
What is the SMILES notation for [(3S,4S)-1-acetyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate?
The canonical SMILES for [(3S,4S)-1-acetyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate is CC(=O)N1C[C@H](Nc2nc3ccc(C)cc3[nH]2)[C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of [(3S,4S)-1-acetyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate?
The InChIKey is OHJAFPHKQIRVIC-DQEYMECFSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-17-8-13-22-23(14-17)29-27(28-22)30-24-15-31(18(2)32)16-25(24)34-26(33)21-11-9-20(10-12-21)19-6-4-3-5-7-19/h3-14,24-25H,15-16H2,1-2H3,(H2,28,29,30)/t24-,25-/m0/s1.
What are the key properties of [(3S,4S)-1-acetyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate?
[(3S,4S)-1-acetyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate has a molecular weight of 454.53 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-acetyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate is sourced from PubChem (CID 72946536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).