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

C30H28ClN3O4 — CID 23647507

IUPAC(3S)-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-/m0/s1
InChIKeyPUJRKGKDIKCRSV-FQEVSTJZSA-N
MW530.02 g/mol
LogP6.75
Rot. Bonds8

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

(3S)-3-[4-[[3-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid (PubChem CID 23647507) has the molecular formula C30H28ClN3O4 and a molecular weight of 530.02 g/mol. Its IUPAC name is (3S)-3-[4-[[3-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid
PubChem CID23647507
Molecular FormulaC30H28ClN3O4
Molecular Weight530.02 g/mol
Exact Mass529.18
IUPAC Name(3S)-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-/m0/s1
InChIKeyPUJRKGKDIKCRSV-FQEVSTJZSA-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 (3S)-3-[4-[[3-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid with MolForge

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Related Compounds

(3R)-3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 10458468
(3R)-3-(4-{[3-(2-methyl-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647506
(3R)-3-(4-{[3-(3-chloro-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647670
(3R)-3-(4-{[3-(3-methyl-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647674
(3R)-3-(4-{[3-(2-chloro-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647675
3-(4-{2-Oxo-3-[4-(3-o-tolyl-ureido)phenyl]-2H-pyridin-1-ylmethyl}phenyl)-propionic acid
CID 9848051
3-(3-{[3-(4-{[(2-Methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)propanoic acid
CID 9982665
(3S)-3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 10255237
(2S)-2-[(3-{[(2-chloro-6-methylphenyl)carbamoyl]amino}naphthalen-2-yl)formamido]-2-cyclohexylacetic acid
CID 24824744
(3S)-3-(4-{[3-(3-methyl-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647511
(3S)-3-(4-{[3-(2-chloro-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647512
(3S)-3-(4-{[3-(2-methyl-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647513

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid?
The IUPAC name of (3S)-3-[4-[[3-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid (CID 23647507) is (3S)-3-[4-[[3-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid?
The canonical SMILES for (3S)-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 (3S)-3-[4-[[3-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid?
The InChIKey is PUJRKGKDIKCRSV-FQEVSTJZSA-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-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid?
(3S)-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 (3S)-3-[4-[[3-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid is sourced from PubChem (CID 23647507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).