4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-phenylbutanoic acid

C27H23BrN2O3 — CID 135357796

IUPAC4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-phenylbutanoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(CC(=O)O)c1ccccc1
InChIInChI=1S/C27H23BrN2O3/c1-17-25(27(33)29-16-20(14-24(31)32)18-8-4-2-5-9-18)22-15-21(28)12-13-23(22)30-26(17)19-10-6-3-7-11-19/h2-13,15,20H,14,16H2,1H3,(H,29,33)(H,31,32)
InChIKeyZNCOIXQUHNMNNS-UHFFFAOYSA-N
MW503.40 g/mol
LogP5.96
Rot. Bonds7

About 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-phenylbutanoic acid

4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-phenylbutanoic acid (PubChem CID 135357796) has the molecular formula C27H23BrN2O3 and a molecular weight of 503.40 g/mol. Its IUPAC name is 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-phenylbutanoic acid.

Molecular Properties

Compound Name4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-phenylbutanoic acid
PubChem CID135357796
Molecular FormulaC27H23BrN2O3
Molecular Weight503.40 g/mol
Exact Mass502.09
IUPAC Name4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-phenylbutanoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(CC(=O)O)c1ccccc1
InChIInChI=1S/C27H23BrN2O3/c1-17-25(27(33)29-16-20(14-24(31)32)18-8-4-2-5-9-18)22-15-21(28)12-13-23(22)30-26(17)19-10-6-3-7-11-19/h2-13,15,20H,14,16H2,1H3,(H,29,33)(H,31,32)
InChIKeyZNCOIXQUHNMNNS-UHFFFAOYSA-N
XLogP5.96
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.40
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(3-methoxyphenyl)butanoic acid
CID 135357254
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)butanoic acid
CID 135358158
(4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-fluorophenyl)pentanoic acid
CID 162679908
(4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid
CID 162679927
(4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid
CID 162679907
(2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)propanoic acid
CID 162679798
2-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-chlorophenyl)ethyl]sulfanylacetic acid
CID 142451295
tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]butanoate
CID 146325505
6-bromo-3-methyl-2-phenyl-N-(2-pyridin-2-ylethyl)quinoline-4-carboxamide
CID 162644141
(2R)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid
CID 162679816
(3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2,2-difluoro-3-(2-methoxyphenyl)butanoic acid
CID 162679885
6-bromo-N-(2,6-dimethylphenyl)-3-methyl-2-phenylquinoline-4-carboxamide
CID 163338403

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-phenylbutanoic acid?
The IUPAC name of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-phenylbutanoic acid (CID 135357796) is 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-phenylbutanoic acid.
What is the SMILES notation for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-phenylbutanoic acid?
The canonical SMILES for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-phenylbutanoic acid is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(CC(=O)O)c1ccccc1.
What is the InChIKey of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-phenylbutanoic acid?
The InChIKey is ZNCOIXQUHNMNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN2O3/c1-17-25(27(33)29-16-20(14-24(31)32)18-8-4-2-5-9-18)22-15-21(28)12-13-23(22)30-26(17)19-10-6-3-7-11-19/h2-13,15,20H,14,16H2,1H3,(H,29,33)(H,31,32).
What are the key properties of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-phenylbutanoic acid?
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-phenylbutanoic acid has a molecular weight of 503.40 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-phenylbutanoic acid is sourced from PubChem (CID 135357796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).