ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]pyrrole-2-carboxylate

C30H30N2O5 — CID 92820961

IUPACethyl 1-benzyl-4-(4-methoxyphenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccccc2)c(-c2ccc(OC)cc2)cn1Cc1ccccc1
InChIInChI=1S/C30H30N2O5/c1-4-36-30(34)28-27(31-29(33)21(2)37-25-13-9-6-10-14-25)26(23-15-17-24(35-3)18-16-23)20-32(28)19-22-11-7-5-8-12-22/h5-18,20-21H,4,19H2,1-3H3,(H,31,33)/t21-/m1/s1
InChIKeyOMUPKFNPWGLKTR-OAQYLSRUSA-N
MW498.58 g/mol
LogP5.79
Rot. Bonds10

About ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]pyrrole-2-carboxylate

ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]pyrrole-2-carboxylate (PubChem CID 92820961) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-(4-methoxyphenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]pyrrole-2-carboxylate
PubChem CID92820961
Molecular FormulaC30H30N2O5
Molecular Weight498.58 g/mol
Exact Mass498.22
IUPAC Nameethyl 1-benzyl-4-(4-methoxyphenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccccc2)c(-c2ccc(OC)cc2)cn1Cc1ccccc1
InChIInChI=1S/C30H30N2O5/c1-4-36-30(34)28-27(31-29(33)21(2)37-25-13-9-6-10-14-25)26(23-15-17-24(35-3)18-16-23)20-32(28)19-22-11-7-5-8-12-22/h5-18,20-21H,4,19H2,1-3H3,(H,31,33)/t21-/m1/s1
InChIKeyOMUPKFNPWGLKTR-OAQYLSRUSA-N
XLogP5.79
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-benzyl-3-[[(2R)-2-chloropropanoyl]amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 92771053
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-4-(4-methoxyphenyl)-3-[(2,3,4-trifluorobenzoyl)amino]pyrrole-2-carboxylate
CID 46102210
ethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate
CID 92772388
ethyl 1-benzyl-3-[(2,5-difluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 24720823
ethyl 1-benzyl-4-(3-fluorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate
CID 92769872
ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate
CID 10915918
ethyl 3-benzyl-2-methylsulfanyl-5-(2-phenoxypropanoylamino)imidazole-4-carboxylate
CID 11647854
N-(4-methoxyphenyl)-2-(4-phenylphenoxy)propanamide
CID 4951720
(2S)-N-[(4-methoxyphenyl)methyl]-2-phenoxypropanamide
CID 831480
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]pyrrole-2-carboxylate (CID 92820961) is ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]pyrrole-2-carboxylate is CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccccc2)c(-c2ccc(OC)cc2)cn1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]pyrrole-2-carboxylate?
The InChIKey is OMUPKFNPWGLKTR-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-4-36-30(34)28-27(31-29(33)21(2)37-25-13-9-6-10-14-25)26(23-15-17-24(35-3)18-16-23)20-32(28)19-22-11-7-5-8-12-22/h5-18,20-21H,4,19H2,1-3H3,(H,31,33)/t21-/m1/s1.
What are the key properties of ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]pyrrole-2-carboxylate?
ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]pyrrole-2-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 5.79, 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-(4-methoxyphenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]pyrrole-2-carboxylate is sourced from PubChem (CID 92820961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).