ethyl 4-[[2-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate

C30H36N6O4 — CID 21193839

IUPACethyl 4-[[2-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CNCC(C)(C(=O)N1CCCC1)c1ccc2c(c1)nc(C(N)c1ccc(C#N)cc1)n2C
InChIInChI=1S/C30H36N6O4/c1-4-40-26(38)16-23(37)18-33-19-30(2,29(39)36-13-5-6-14-36)22-11-12-25-24(15-22)34-28(35(25)3)27(32)21-9-7-20(17-31)8-10-21/h7-12,15,27,33H,4-6,13-14,16,18-19,32H2,1-3H3
InChIKeySJNCZLSCFLPFAR-UHFFFAOYSA-N
MW544.66 g/mol
LogP2.49
Rot. Bonds11

About ethyl 4-[[2-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate

ethyl 4-[[2-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate (PubChem CID 21193839) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is ethyl 4-[[2-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate
PubChem CID21193839
Molecular FormulaC30H36N6O4
Molecular Weight544.66 g/mol
Exact Mass544.28
IUPAC Nameethyl 4-[[2-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CNCC(C)(C(=O)N1CCCC1)c1ccc2c(c1)nc(C(N)c1ccc(C#N)cc1)n2C
InChIInChI=1S/C30H36N6O4/c1-4-40-26(38)16-23(37)18-33-19-30(2,29(39)36-13-5-6-14-36)22-11-12-25-24(15-22)34-28(35(25)3)27(32)21-9-7-20(17-31)8-10-21/h7-12,15,27,33H,4-6,13-14,16,18-19,32H2,1-3H3
InChIKeySJNCZLSCFLPFAR-UHFFFAOYSA-N
XLogP2.49
TPSA143.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate?
The IUPAC name of ethyl 4-[[2-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate (CID 21193839) is ethyl 4-[[2-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[[2-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[[2-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate is CCOC(=O)CC(=O)CNCC(C)(C(=O)N1CCCC1)c1ccc2c(c1)nc(C(N)c1ccc(C#N)cc1)n2C.
What is the InChIKey of ethyl 4-[[2-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate?
The InChIKey is SJNCZLSCFLPFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4/c1-4-40-26(38)16-23(37)18-33-19-30(2,29(39)36-13-5-6-14-36)22-11-12-25-24(15-22)34-28(35(25)3)27(32)21-9-7-20(17-31)8-10-21/h7-12,15,27,33H,4-6,13-14,16,18-19,32H2,1-3H3.
What are the key properties of ethyl 4-[[2-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate?
ethyl 4-[[2-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate has a molecular weight of 544.66 g/mol, XLogP of 2.49, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate is sourced from PubChem (CID 21193839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).