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

C28H24BrFN2O3 — CID 162679908

IUPAC(4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-fluorophenyl)pentanoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1F
InChIInChI=1S/C28H24BrFN2O3/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)/t19-/m0/s1
InChIKeyPUQNPZKMGZDTLV-IBGZPJMESA-N
MW535.41 g/mol
LogP6.49
Rot. Bonds8

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

(4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-fluorophenyl)pentanoic acid (PubChem CID 162679908) has the molecular formula C28H24BrFN2O3 and a molecular weight of 535.41 g/mol. Its IUPAC name is (4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-fluorophenyl)pentanoic acid.

Molecular Properties

Compound Name(4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-fluorophenyl)pentanoic acid
PubChem CID162679908
Molecular FormulaC28H24BrFN2O3
Molecular Weight535.41 g/mol
Exact Mass534.10
IUPAC Name(4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-fluorophenyl)pentanoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1F
InChIInChI=1S/C28H24BrFN2O3/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)/t19-/m0/s1
InChIKeyPUQNPZKMGZDTLV-IBGZPJMESA-N
XLogP6.49
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.41
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(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
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-phenylbutanoic acid
CID 135357796
5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid
CID 135357230
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)butanoic acid
CID 135358158
(4R)-5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 162679931
(2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)propanoic acid
CID 162679798
5-[[6-bromo-2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 142451452
(4R)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 162677917
1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate
CID 146368476
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

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-fluorophenyl)pentanoic acid?
The IUPAC name of (4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-fluorophenyl)pentanoic acid (CID 162679908) is (4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-fluorophenyl)pentanoic acid.
What is the SMILES notation for (4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-fluorophenyl)pentanoic acid?
The canonical SMILES for (4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-fluorophenyl)pentanoic acid is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1F.
What is the InChIKey of (4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-fluorophenyl)pentanoic acid?
The InChIKey is PUQNPZKMGZDTLV-IBGZPJMESA-N. The full InChI is InChI=1S/C28H24BrFN2O3/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)/t19-/m0/s1.
What are the key properties of (4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-fluorophenyl)pentanoic acid?
(4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-fluorophenyl)pentanoic acid has a molecular weight of 535.41 g/mol, XLogP of 6.49, 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-fluorophenyl)pentanoic acid is sourced from PubChem (CID 162679908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).