ethyl 2-[[(2R)-2-[1-methyl-2-[[4-[N'-(4-methylbenzoyl)carbamimidoyl]anilino]methyl]benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate

C35H41N7O4 — CID 15521642

IUPACethyl 2-[[(2R)-2-[1-methyl-2-[[4-[N'-(4-methylbenzoyl)carbamimidoyl]anilino]methyl]benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate
SMILESCCOC(=O)CN[C@@](C)(C(=O)N1CCCC1)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/C(=O)c3ccc(C)cc3)cc1)n2C
InChIInChI=1S/C35H41N7O4/c1-5-46-31(43)22-38-35(3,34(45)42-18-6-7-19-42)26-14-17-29-28(20-26)39-30(41(29)4)21-37-27-15-12-24(13-16-27)32(36)40-33(44)25-10-8-23(2)9-11-25/h8-17,20,37-38H,5-7,18-19,21-22H2,1-4H3,(H2,36,40,44)/t35-/m1/s1
InChIKeyXEBPPPZTAHJFND-PGUFJCEWSA-N
MW623.76 g/mol
LogP4.03
Rot. Bonds11

About ethyl 2-[[(2R)-2-[1-methyl-2-[[4-[N'-(4-methylbenzoyl)carbamimidoyl]anilino]methyl]benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate

ethyl 2-[[(2R)-2-[1-methyl-2-[[4-[N'-(4-methylbenzoyl)carbamimidoyl]anilino]methyl]benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate (PubChem CID 15521642) has the molecular formula C35H41N7O4 and a molecular weight of 623.76 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-[1-methyl-2-[[4-[N'-(4-methylbenzoyl)carbamimidoyl]anilino]methyl]benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-2-[1-methyl-2-[[4-[N'-(4-methylbenzoyl)carbamimidoyl]anilino]methyl]benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate
PubChem CID15521642
Molecular FormulaC35H41N7O4
Molecular Weight623.76 g/mol
Exact Mass623.32
IUPAC Nameethyl 2-[[(2R)-2-[1-methyl-2-[[4-[N'-(4-methylbenzoyl)carbamimidoyl]anilino]methyl]benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate
SMILESCCOC(=O)CN[C@@](C)(C(=O)N1CCCC1)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/C(=O)c3ccc(C)cc3)cc1)n2C
InChIInChI=1S/C35H41N7O4/c1-5-46-31(43)22-38-35(3,34(45)42-18-6-7-19-42)26-14-17-29-28(20-26)39-30(41(29)4)21-37-27-15-12-24(13-16-27)32(36)40-33(44)25-10-8-23(2)9-11-25/h8-17,20,37-38H,5-7,18-19,21-22H2,1-4H3,(H2,36,40,44)/t35-/m1/s1
InChIKeyXEBPPPZTAHJFND-PGUFJCEWSA-N
XLogP4.03
TPSA143.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.76
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 2-[[(2R)-2-[1-methyl-2-[[4-[N'-(4-methylbenzoyl)carbamimidoyl]anilino]methyl]benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate with MolForge

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Related Compounds

Tanogitran
CID 9826322
6-but-3-enyl-4-[1-methyl-6-(morpholine-4-carbonyl)benzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 121335283
Benzenecarboximidamide, 4-(((1-methyl-5-(1-(1-pyrrolidinylcarbonyl)cyclopropyl)-1H-benzimidazol-2-yl)methyl)amino)-
CID 9953722
N-(2-amino-5-phenylphenyl)-1-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide
CID 162710762
(2S)-2-[[4-[[3-[(1-isopentylbenzimidazol-2-yl)methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoyl]amino]butanedioic acid
CID 3010845
2-[Carboxymethyl-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoyl]amino]acetic acid
CID 15956493
4-[[3-[[1-(2-dimethylaminoethyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]-N,N-dimethyl-benzamide
CID 15956501
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CID 74767926
N-(3-ethoxypropyl)-1-(4-ethylphenyl)-1H-benzimidazole-5-carboxamide
CID 5048149
7-methyl-N-(2-phenylpropyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 70682146
(2S)-6-amino-N-(2-cyclohexylethyl)-2-[[(2S)-3-hydroxy-2-[2-[4-[4-(2-methylbenzimidazol-1-yl)butyl]phenyl]propanoylamino]propanoyl]amino]hexanamide
CID 473547
[2-(3-Acetylanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 2395660

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-2-[1-methyl-2-[[4-[N'-(4-methylbenzoyl)carbamimidoyl]anilino]methyl]benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate?
The IUPAC name of ethyl 2-[[(2R)-2-[1-methyl-2-[[4-[N'-(4-methylbenzoyl)carbamimidoyl]anilino]methyl]benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate (CID 15521642) is ethyl 2-[[(2R)-2-[1-methyl-2-[[4-[N'-(4-methylbenzoyl)carbamimidoyl]anilino]methyl]benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2R)-2-[1-methyl-2-[[4-[N'-(4-methylbenzoyl)carbamimidoyl]anilino]methyl]benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2R)-2-[1-methyl-2-[[4-[N'-(4-methylbenzoyl)carbamimidoyl]anilino]methyl]benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate is CCOC(=O)CN[C@@](C)(C(=O)N1CCCC1)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/C(=O)c3ccc(C)cc3)cc1)n2C.
What is the InChIKey of ethyl 2-[[(2R)-2-[1-methyl-2-[[4-[N'-(4-methylbenzoyl)carbamimidoyl]anilino]methyl]benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate?
The InChIKey is XEBPPPZTAHJFND-PGUFJCEWSA-N. The full InChI is InChI=1S/C35H41N7O4/c1-5-46-31(43)22-38-35(3,34(45)42-18-6-7-19-42)26-14-17-29-28(20-26)39-30(41(29)4)21-37-27-15-12-24(13-16-27)32(36)40-33(44)25-10-8-23(2)9-11-25/h8-17,20,37-38H,5-7,18-19,21-22H2,1-4H3,(H2,36,40,44)/t35-/m1/s1.
What are the key properties of ethyl 2-[[(2R)-2-[1-methyl-2-[[4-[N'-(4-methylbenzoyl)carbamimidoyl]anilino]methyl]benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate?
ethyl 2-[[(2R)-2-[1-methyl-2-[[4-[N'-(4-methylbenzoyl)carbamimidoyl]anilino]methyl]benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate has a molecular weight of 623.76 g/mol, XLogP of 4.03, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R)-2-[1-methyl-2-[[4-[N'-(4-methylbenzoyl)carbamimidoyl]anilino]methyl]benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate is sourced from PubChem (CID 15521642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).