2-phenylethyl 5-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate

C32H31ClN2O5 — CID 59607535

IUPAC2-phenylethyl 5-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1ccc(C(=O)OCCc2ccccc2)[nH]1
InChIInChI=1S/C32H31ClN2O5/c1-2-39-30(36)21-27(19-23-11-13-24(14-12-23)25-9-6-10-26(33)20-25)34-31(37)28-15-16-29(35-28)32(38)40-18-17-22-7-4-3-5-8-22/h3-16,20,27,35H,2,17-19,21H2,1H3,(H,34,37)/t27-/m1/s1
InChIKeyLDUJTNVUYSGVAL-HHHXNRCGSA-N
MW559.06 g/mol
LogP6.03
Rot. Bonds12

About 2-phenylethyl 5-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate

2-phenylethyl 5-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 59607535) has the molecular formula C32H31ClN2O5 and a molecular weight of 559.06 g/mol. Its IUPAC name is 2-phenylethyl 5-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 5-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate
PubChem CID59607535
Molecular FormulaC32H31ClN2O5
Molecular Weight559.06 g/mol
Exact Mass558.19
IUPAC Name2-phenylethyl 5-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1ccc(C(=O)OCCc2ccccc2)[nH]1
InChIInChI=1S/C32H31ClN2O5/c1-2-39-30(36)21-27(19-23-11-13-24(14-12-23)25-9-6-10-26(33)20-25)34-31(37)28-15-16-29(35-28)32(38)40-18-17-22-7-4-3-5-8-22/h3-16,20,27,35H,2,17-19,21H2,1H3,(H,34,37)/t27-/m1/s1
InChIKeyLDUJTNVUYSGVAL-HHHXNRCGSA-N
XLogP6.03
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.06
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-(2-ethoxy-2-oxoethoxy)acetyl]amino]butanoate
CID 151983451
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 88576396
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]butanoate
CID 59607560
ethyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]butanoate;ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(3-oxo-1,2-oxazole-5-carbonyl)amino]butanoate
CID 159012524
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(4-imino-2-oxobutanoyl)amino]butanoate
CID 91321600
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 68754713
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid
CID 58280549
ethyl 2-[4-(3-chlorophenyl)phenyl]acetate
CID 131887311
ethyl 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
CID 76530401
4-[[(2S,4R)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68756903
ethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-(2H-triazole-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid
CID 175726629
butyl 4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-(methanesulfonamido)-4-oxobutan-2-yl]amino]-4-oxobutanoate
CID 59607864

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 5-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of 2-phenylethyl 5-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate (CID 59607535) is 2-phenylethyl 5-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 2-phenylethyl 5-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for 2-phenylethyl 5-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate is CCOC(=O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1ccc(C(=O)OCCc2ccccc2)[nH]1.
What is the InChIKey of 2-phenylethyl 5-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is LDUJTNVUYSGVAL-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H31ClN2O5/c1-2-39-30(36)21-27(19-23-11-13-24(14-12-23)25-9-6-10-26(33)20-25)34-31(37)28-15-16-29(35-28)32(38)40-18-17-22-7-4-3-5-8-22/h3-16,20,27,35H,2,17-19,21H2,1H3,(H,34,37)/t27-/m1/s1.
What are the key properties of 2-phenylethyl 5-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate?
2-phenylethyl 5-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 559.06 g/mol, XLogP of 6.03, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 5-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 59607535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).