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

C28H28N4O4 — CID 72946538

IUPAC[(3S,4S)-1-(2-methoxy-2-oxoethyl)-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate
SMILESCOC(=O)CN1C[C@H](Nc2nc3ccc(C)cc3[nH]2)[C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C28H28N4O4/c1-18-8-13-22-23(14-18)30-28(29-22)31-24-15-32(17-26(33)35-2)16-25(24)36-27(34)21-11-9-20(10-12-21)19-6-4-3-5-7-19/h3-14,24-25H,15-17H2,1-2H3,(H2,29,30,31)/t24-,25-/m0/s1
InChIKeyZIUJLGGIFGGLGO-DQEYMECFSA-N
MW484.56 g/mol
LogP4.03
Rot. Bonds7

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

[(3S,4S)-1-(2-methoxy-2-oxoethyl)-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate (PubChem CID 72946538) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is [(3S,4S)-1-(2-methoxy-2-oxoethyl)-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(3S,4S)-1-(2-methoxy-2-oxoethyl)-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate
PubChem CID72946538
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name[(3S,4S)-1-(2-methoxy-2-oxoethyl)-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate
SMILESCOC(=O)CN1C[C@H](Nc2nc3ccc(C)cc3[nH]2)[C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C28H28N4O4/c1-18-8-13-22-23(14-18)30-28(29-22)31-24-15-32(17-26(33)35-2)16-25(24)36-27(34)21-11-9-20(10-12-21)19-6-4-3-5-7-19/h3-14,24-25H,15-17H2,1-2H3,(H2,29,30,31)/t24-,25-/m0/s1
InChIKeyZIUJLGGIFGGLGO-DQEYMECFSA-N
XLogP4.03
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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
CID 9924211
1'-(5-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)-3H-spiro[isobenzofuran-1,4'-piperidin]-3-one
CID 10110741
methyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]benzoate
CID 15512298
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
trans-2-(3''-Oxo-3''H-spiro[cyclohex-1,1''-isobenzofuran]-4-yl)-1H-benzoimidazole-5-carboxylic acid methyl ester
CID 21956072
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
[(3S,4S)-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate
CID 72946535
[(3S,4S)-1-acetyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate
CID 72946536

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-(2-methoxy-2-oxoethyl)-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate?
The IUPAC name of [(3S,4S)-1-(2-methoxy-2-oxoethyl)-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate (CID 72946538) is [(3S,4S)-1-(2-methoxy-2-oxoethyl)-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate.
What is the SMILES notation for [(3S,4S)-1-(2-methoxy-2-oxoethyl)-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate?
The canonical SMILES for [(3S,4S)-1-(2-methoxy-2-oxoethyl)-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate is COC(=O)CN1C[C@H](Nc2nc3ccc(C)cc3[nH]2)[C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of [(3S,4S)-1-(2-methoxy-2-oxoethyl)-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate?
The InChIKey is ZIUJLGGIFGGLGO-DQEYMECFSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-18-8-13-22-23(14-18)30-28(29-22)31-24-15-32(17-26(33)35-2)16-25(24)36-27(34)21-11-9-20(10-12-21)19-6-4-3-5-7-19/h3-14,24-25H,15-17H2,1-2H3,(H2,29,30,31)/t24-,25-/m0/s1.
What are the key properties of [(3S,4S)-1-(2-methoxy-2-oxoethyl)-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate?
[(3S,4S)-1-(2-methoxy-2-oxoethyl)-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate has a molecular weight of 484.56 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-(2-methoxy-2-oxoethyl)-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate is sourced from PubChem (CID 72946538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).