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

C30H28ClN3O4 — CID 23647670

IUPAC(3R)-3-[4-[[3-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@H](C)CC(=O)O)cc3)c2=O)cc1Cl
InChIInChI=1S/C30H28ClN3O4/c1-19-6-3-4-8-26(19)32-30(38)33-27-14-13-23(17-25(27)31)24-7-5-15-34(29(24)37)18-21-9-11-22(12-10-21)20(2)16-28(35)36/h3-15,17,20H,16,18H2,1-2H3,(H,35,36)(H2,32,33,38)/t20-/m1/s1
InChIKeyPUJRKGKDIKCRSV-HXUWFJFHSA-N
MW530.02 g/mol
LogP6.75
Rot. Bonds8

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

(3R)-3-[4-[[3-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid (PubChem CID 23647670) has the molecular formula C30H28ClN3O4 and a molecular weight of 530.02 g/mol. Its IUPAC name is (3R)-3-[4-[[3-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[4-[[3-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid
PubChem CID23647670
Molecular FormulaC30H28ClN3O4
Molecular Weight530.02 g/mol
Exact Mass529.18
IUPAC Name(3R)-3-[4-[[3-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@H](C)CC(=O)O)cc3)c2=O)cc1Cl
InChIInChI=1S/C30H28ClN3O4/c1-19-6-3-4-8-26(19)32-30(38)33-27-14-13-23(17-25(27)31)24-7-5-15-34(29(24)37)18-21-9-11-22(12-10-21)20(2)16-28(35)36/h3-15,17,20H,16,18H2,1-2H3,(H,35,36)(H2,32,33,38)/t20-/m1/s1
InChIKeyPUJRKGKDIKCRSV-HXUWFJFHSA-N
XLogP6.75
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.02
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[4-[[3-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 10458468
CID 10458468
CID 23647506
CID 23647506
CID 23647674
CID 23647674
CID 23647675
CID 23647675
CID 9848051
CID 9848051
CID 9982665
CID 9982665
CID 10255237
CID 10255237
CID 24824744
CID 24824744
CID 23647507
CID 23647507
CID 23647511
CID 23647511
CID 23647512
CID 23647512
CID 23647513
CID 23647513

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[[3-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid?
The IUPAC name of (3R)-3-[4-[[3-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid (CID 23647670) is (3R)-3-[4-[[3-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid.
What is the SMILES notation for (3R)-3-[4-[[3-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid?
The canonical SMILES for (3R)-3-[4-[[3-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid is Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@H](C)CC(=O)O)cc3)c2=O)cc1Cl.
What is the InChIKey of (3R)-3-[4-[[3-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid?
The InChIKey is PUJRKGKDIKCRSV-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H28ClN3O4/c1-19-6-3-4-8-26(19)32-30(38)33-27-14-13-23(17-25(27)31)24-7-5-15-34(29(24)37)18-21-9-11-22(12-10-21)20(2)16-28(35)36/h3-15,17,20H,16,18H2,1-2H3,(H,35,36)(H2,32,33,38)/t20-/m1/s1.
What are the key properties of (3R)-3-[4-[[3-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid?
(3R)-3-[4-[[3-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid has a molecular weight of 530.02 g/mol, XLogP of 6.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[[3-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid is sourced from PubChem (CID 23647670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).