4-[(E)-2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]ethenyl]benzoic acid

C29H29N3O4 — CID 23511879

IUPAC4-[(E)-2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]ethenyl]benzoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2/C=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C29H29N3O4/c1-20-5-2-3-7-26(20)31-29(36)30-24-15-10-22(11-16-24)19-27(33)32-18-4-6-25(32)17-12-21-8-13-23(14-9-21)28(34)35/h2-3,5,7-17,25H,4,6,18-19H2,1H3,(H,34,35)(H2,30,31,36)/b17-12+
InChIKeyWCWWIWBTNLQSKH-SFQUDFHCSA-N
MW483.57 g/mol
LogP5.58
Rot. Bonds7

About 4-[(E)-2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]ethenyl]benzoic acid

4-[(E)-2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]ethenyl]benzoic acid (PubChem CID 23511879) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 4-[(E)-2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]ethenyl]benzoic acid
PubChem CID23511879
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name4-[(E)-2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]ethenyl]benzoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2/C=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C29H29N3O4/c1-20-5-2-3-7-26(20)31-29(36)30-24-15-10-22(11-16-24)19-27(33)32-18-4-6-25(32)17-12-21-8-13-23(14-9-21)28(34)35/h2-3,5,7-17,25H,4,6,18-19H2,1H3,(H,34,35)(H2,30,31,36)/b17-12+
InChIKeyWCWWIWBTNLQSKH-SFQUDFHCSA-N
XLogP5.58
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 20794072
methyl 3-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]butanoate
CID 18339710
3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid
CID 18313814
2-formamidoacetic acid;1-(2-methylphenyl)-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea
CID 176980922
4-[(E)-2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethenyl]benzoic acid
CID 20738234
(2R)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 53326825
methyl 4-[fluoro-[(2S)-1-[2-[3-methyl-4-(phenylcarbamoylamino)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
CID 69333380
dimethyl 4-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylate
CID 86595077
3-chloro-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 20738095
(2S)-N-[4-[(E)-2-(4-benzamidophenyl)ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 58768832
(2S)-N-[4-[2-(4-benzamidophenyl)ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 91593146
3,3-dimethyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid
CID 20871435

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]ethenyl]benzoic acid (CID 23511879) is 4-[(E)-2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]ethenyl]benzoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2/C=C/c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]ethenyl]benzoic acid?
The InChIKey is WCWWIWBTNLQSKH-SFQUDFHCSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-20-5-2-3-7-26(20)31-29(36)30-24-15-10-22(11-16-24)19-27(33)32-18-4-6-25(32)17-12-21-8-13-23(14-9-21)28(34)35/h2-3,5,7-17,25H,4,6,18-19H2,1H3,(H,34,35)(H2,30,31,36)/b17-12+.
What are the key properties of 4-[(E)-2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]ethenyl]benzoic acid?
4-[(E)-2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]ethenyl]benzoic acid has a molecular weight of 483.57 g/mol, XLogP of 5.58, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 23511879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).