ethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate

C27H32N2O5 — CID 92772388

IUPACethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](C)CC)c(-c2ccc(OC)c(OC)c2)cn1Cc1ccccc1
InChIInChI=1S/C27H32N2O5/c1-6-18(3)26(30)28-24-21(20-13-14-22(32-4)23(15-20)33-5)17-29(25(24)27(31)34-7-2)16-19-11-9-8-10-12-19/h8-15,17-18H,6-7,16H2,1-5H3,(H,28,30)/t18-/m1/s1
InChIKeyXNLDYXWBRSJYJD-GOSISDBHSA-N
MW464.56 g/mol
LogP5.38
Rot. Bonds10

About ethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate

ethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate (PubChem CID 92772388) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is ethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate
PubChem CID92772388
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Nameethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](C)CC)c(-c2ccc(OC)c(OC)c2)cn1Cc1ccccc1
InChIInChI=1S/C27H32N2O5/c1-6-18(3)26(30)28-24-21(20-13-14-22(32-4)23(15-20)33-5)17-29(25(24)27(31)34-7-2)16-19-11-9-8-10-12-19/h8-15,17-18H,6-7,16H2,1-5H3,(H,28,30)/t18-/m1/s1
InChIKeyXNLDYXWBRSJYJD-GOSISDBHSA-N
XLogP5.38
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-benzyl-4-(3-fluorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate
CID 92769872
ethyl 1-benzyl-3-[[(2R)-2-chloropropanoyl]amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 92771053
ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]pyrrole-2-carboxylate
CID 92820961
ethyl 1-benzyl-3-[(2-methoxybenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 46101904
ethyl 1-benzyl-3-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 46101902
ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate
CID 10915918
ethyl 1-benzyl-3-[(2,5-difluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 24720823
ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[(2,3,4-trifluorobenzoyl)amino]pyrrole-2-carboxylate
CID 46102210
1-benzyl-2-(3,4-dimethoxyphenyl)-4-phenylpyrrole
CID 146163521
ethyl (2S)-2-[2-(3,4-dimethoxyphenyl)-N-phenylmethoxycarbonylanilino]propanoate
CID 141179508
ethyl (2S)-2-[[2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]acetyl]amino]-3-phenylpropanoate
CID 23760440
ethyl 2-amino-3-[2-(3,4-dimethoxyphenyl)phenyl]propanoate
CID 170885510

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate (CID 92772388) is ethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate is CCOC(=O)c1c(NC(=O)[C@H](C)CC)c(-c2ccc(OC)c(OC)c2)cn1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate?
The InChIKey is XNLDYXWBRSJYJD-GOSISDBHSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-6-18(3)26(30)28-24-21(20-13-14-22(32-4)23(15-20)33-5)17-29(25(24)27(31)34-7-2)16-19-11-9-8-10-12-19/h8-15,17-18H,6-7,16H2,1-5H3,(H,28,30)/t18-/m1/s1.
What are the key properties of ethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate?
ethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate has a molecular weight of 464.56 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate is sourced from PubChem (CID 92772388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).