(4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)-4-methylpentanoic acid

C29H26BrClN2O3 — CID 162679894

IUPAC(4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)-4-methylpentanoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC[C@](C)(CCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C29H26BrClN2O3/c1-18-26(21-16-20(30)12-13-24(21)33-27(18)19-8-4-3-5-9-19)28(36)32-17-29(2,15-14-25(34)35)22-10-6-7-11-23(22)31/h3-13,16H,14-15,17H2,1-2H3,(H,32,36)(H,34,35)/t29-/m0/s1
InChIKeyQOMBLGLVRNOANI-LJAQVGFWSA-N
MW565.90 g/mol
LogP7.18
Rot. Bonds8

About (4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)-4-methylpentanoic acid

(4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)-4-methylpentanoic acid (PubChem CID 162679894) has the molecular formula C29H26BrClN2O3 and a molecular weight of 565.90 g/mol. Its IUPAC name is (4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name(4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)-4-methylpentanoic acid
PubChem CID162679894
Molecular FormulaC29H26BrClN2O3
Molecular Weight565.90 g/mol
Exact Mass564.08
IUPAC Name(4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)-4-methylpentanoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC[C@](C)(CCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C29H26BrClN2O3/c1-18-26(21-16-20(30)12-13-24(21)33-27(18)19-8-4-3-5-9-19)28(36)32-17-29(2,15-14-25(34)35)22-10-6-7-11-23(22)31/h3-13,16H,14-15,17H2,1-2H3,(H,32,36)(H,34,35)/t29-/m0/s1
InChIKeyQOMBLGLVRNOANI-LJAQVGFWSA-N
XLogP7.18
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.90
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)-4-methylpentanoic 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

tert-butyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate
CID 142451370
tert-butyl 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)-4-methylpentanoate
CID 142451236
1-fluorobutyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate
CID 146368432
(3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoic acid
CID 162679872
tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate
CID 142451274
(2R)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid
CID 162679816
(2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-hydroxy-2-(2-methoxyphenyl)propanoic acid
CID 162679827
2-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-chlorophenyl)ethyl]sulfanylacetic acid
CID 142451295
(4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-fluorophenyl)pentanoic acid
CID 162679908
4-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-6-chlorophenyl]-3,5,5-trimethylhexanoic acid
CID 146368428
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-phenylbutanoic acid
CID 135357796
6-bromo-3-methyl-2-phenyl-N-(2-pyridin-2-ylethyl)quinoline-4-carboxamide
CID 162644141

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)-4-methylpentanoic acid?
The IUPAC name of (4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)-4-methylpentanoic acid (CID 162679894) is (4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)-4-methylpentanoic acid.
What is the SMILES notation for (4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)-4-methylpentanoic acid?
The canonical SMILES for (4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)-4-methylpentanoic acid is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC[C@](C)(CCC(=O)O)c1ccccc1Cl.
What is the InChIKey of (4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)-4-methylpentanoic acid?
The InChIKey is QOMBLGLVRNOANI-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H26BrClN2O3/c1-18-26(21-16-20(30)12-13-24(21)33-27(18)19-8-4-3-5-9-19)28(36)32-17-29(2,15-14-25(34)35)22-10-6-7-11-23(22)31/h3-13,16H,14-15,17H2,1-2H3,(H,32,36)(H,34,35)/t29-/m0/s1.
What are the key properties of (4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)-4-methylpentanoic acid?
(4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)-4-methylpentanoic acid has a molecular weight of 565.90 g/mol, XLogP of 7.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)-4-methylpentanoic acid is sourced from PubChem (CID 162679894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).