(3S)-3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid

C31H31N3O5 — CID 23647669

IUPAC(3S)-3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid
SMILESCOc1cc(-c2cccn(Cc3ccc([C@@H](C)CC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C31H31N3O5/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/h4-16,18,21H,17,19H2,1-3H3,(H,35,36)(H2,32,33,38)/t21-/m0/s1
InChIKeyPOFWSMHHXSOAAJ-NRFANRHFSA-N
MW525.61 g/mol
LogP6.10
Rot. Bonds9

About (3S)-3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid

(3S)-3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid (PubChem CID 23647669) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is (3S)-3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid
PubChem CID23647669
Molecular FormulaC31H31N3O5
Molecular Weight525.61 g/mol
Exact Mass525.23
IUPAC Name(3S)-3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid
SMILESCOc1cc(-c2cccn(Cc3ccc([C@@H](C)CC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C31H31N3O5/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/h4-16,18,21H,17,19H2,1-3H3,(H,35,36)(H2,32,33,38)/t21-/m0/s1
InChIKeyPOFWSMHHXSOAAJ-NRFANRHFSA-N
XLogP6.10
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid?
The IUPAC name of (3S)-3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid (CID 23647669) is (3S)-3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid?
The canonical SMILES for (3S)-3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid is COc1cc(-c2cccn(Cc3ccc([C@@H](C)CC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of (3S)-3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid?
The InChIKey is POFWSMHHXSOAAJ-NRFANRHFSA-N. The full InChI is InChI=1S/C31H31N3O5/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/h4-16,18,21H,17,19H2,1-3H3,(H,35,36)(H2,32,33,38)/t21-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid?
(3S)-3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid has a molecular weight of 525.61 g/mol, XLogP of 6.10, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid is sourced from PubChem (CID 23647669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).