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

C28H24BrClN2O3 — CID 135357792

IUPAC5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C28H24BrClN2O3/c1-17-26(22-15-20(29)12-13-24(22)32-27(17)18-7-3-2-4-8-18)28(35)31-16-19(11-14-25(33)34)21-9-5-6-10-23(21)30/h2-10,12-13,15,19H,11,14,16H2,1H3,(H,31,35)(H,33,34)
InChIKeyXDMSQVUSXYEOFO-UHFFFAOYSA-N
MW551.87 g/mol
LogP7.00
Rot. Bonds8

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

5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid (PubChem CID 135357792) has the molecular formula C28H24BrClN2O3 and a molecular weight of 551.87 g/mol. Its IUPAC name is 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid.

Molecular Properties

Compound Name5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid
PubChem CID135357792
Molecular FormulaC28H24BrClN2O3
Molecular Weight551.87 g/mol
Exact Mass550.07
IUPAC Name5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C28H24BrClN2O3/c1-17-26(22-15-20(29)12-13-24(22)32-27(17)18-7-3-2-4-8-18)28(35)31-16-19(11-14-25(33)34)21-9-5-6-10-23(21)30/h2-10,12-13,15,19H,11,14,16H2,1H3,(H,31,35)(H,33,34)
InChIKeyXDMSQVUSXYEOFO-UHFFFAOYSA-N
XLogP7.00
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.87
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid with MolForge

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Related Compounds

Bay-6672
CID 146368333
3-[2-(2-Bromophenyl)quinolin-6-yl]-2-[(2,6-dichlorophenyl)formamido]propanoic acid
CID 23647530
US11149018, Example 151
CID 135357370
US11149018, Example 57
CID 142451571
US10189788, Example 76
CID 118948324
US10189788, Example 1
CID 118948371
US10117864, Example 1
CID 122551092
3-[(6-Bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-chlorophenyl)propanoic acid
CID 135357195
6-[(6-Bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)hexanoic acid
CID 135357321
4-[(6-Bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)butanoic acid
CID 135357378
5-[(6-Bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid
CID 142451214
5-[[2-(Azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 142451544

Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid?
The IUPAC name of 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid (CID 135357792) is 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid.
What is the SMILES notation for 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid?
The canonical SMILES for 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1Cl.
What is the InChIKey of 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid?
The InChIKey is XDMSQVUSXYEOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrClN2O3/c1-17-26(22-15-20(29)12-13-24(22)32-27(17)18-7-3-2-4-8-18)28(35)31-16-19(11-14-25(33)34)21-9-5-6-10-23(21)30/h2-10,12-13,15,19H,11,14,16H2,1H3,(H,31,35)(H,33,34).
What are the key properties of 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid?
5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid has a molecular weight of 551.87 g/mol, XLogP of 7.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid is sourced from PubChem (CID 135357792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).