3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]methyl]phenyl]butanoic acid

C31H35N3O5 — CID 10007159

IUPAC3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]methyl]phenyl]butanoic acid
SMILESCOc1cc(C2CCCN(Cc3ccc(C(C)CC(=O)O)cc3)C2=O)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C31H35N3O5/c1-20-7-4-5-9-26(20)32-31(38)33-27-15-14-24(18-28(27)39-3)25-8-6-16-34(30(25)37)19-22-10-12-23(13-11-22)21(2)17-29(35)36/h4-5,7,9-15,18,21,25H,6,8,16-17,19H2,1-3H3,(H,35,36)(H2,32,33,38)
InChIKeyAWUQYPIAWMJAQE-UHFFFAOYSA-N
MW529.64 g/mol
LogP6.13
Rot. Bonds9

About 3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]methyl]phenyl]butanoic acid

3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]methyl]phenyl]butanoic acid (PubChem CID 10007159) has the molecular formula C31H35N3O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is 3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]methyl]phenyl]butanoic acid
PubChem CID10007159
Molecular FormulaC31H35N3O5
Molecular Weight529.64 g/mol
Exact Mass529.26
IUPAC Name3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]methyl]phenyl]butanoic acid
SMILESCOc1cc(C2CCCN(Cc3ccc(C(C)CC(=O)O)cc3)C2=O)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C31H35N3O5/c1-20-7-4-5-9-26(20)32-31(38)33-27-15-14-24(18-28(27)39-3)25-8-6-16-34(30(25)37)19-22-10-12-23(13-11-22)21(2)17-29(35)36/h4-5,7,9-15,18,21,25H,6,8,16-17,19H2,1-3H3,(H,35,36)(H2,32,33,38)
InChIKeyAWUQYPIAWMJAQE-UHFFFAOYSA-N
XLogP6.13
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]methyl]phenyl]butanoic acid with MolForge

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Related Compounds

methyl 3-[4-[[5-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanoate
CID 69300136
(3S)-3-[[4-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 54221794
(3R)-3-[[4-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 54221795
3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid
CID 54383873
3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]pyrrolidin-1-yl]-3-phenylpropanoic acid
CID 70121477
3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]piperidin-1-yl]butanoic acid
CID 54061190
4-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-1-yl]butanoic acid
CID 70088694
3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoylamino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid
CID 54106166
3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]phenyl]propanoic acid
CID 10479888
3-[4-[1-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]piperidin-1-yl]-3-phenylpropanoic acid
CID 54341410
(3S)-3-[[(2R)-3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propyl]amino]-3-phenylpropanoic acid
CID 69139509
3-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propylcarbamoylamino]butanoic acid
CID 70088943

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]methyl]phenyl]butanoic acid?
The IUPAC name of 3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]methyl]phenyl]butanoic acid (CID 10007159) is 3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]methyl]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]methyl]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]methyl]phenyl]butanoic acid is COc1cc(C2CCCN(Cc3ccc(C(C)CC(=O)O)cc3)C2=O)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]methyl]phenyl]butanoic acid?
The InChIKey is AWUQYPIAWMJAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O5/c1-20-7-4-5-9-26(20)32-31(38)33-27-15-14-24(18-28(27)39-3)25-8-6-16-34(30(25)37)19-22-10-12-23(13-11-22)21(2)17-29(35)36/h4-5,7,9-15,18,21,25H,6,8,16-17,19H2,1-3H3,(H,35,36)(H2,32,33,38).
What are the key properties of 3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]methyl]phenyl]butanoic acid?
3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]methyl]phenyl]butanoic acid has a molecular weight of 529.64 g/mol, XLogP of 6.13, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]methyl]phenyl]butanoic acid is sourced from PubChem (CID 10007159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).