(3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoic acid

C29H27BrN2O4 — CID 162679872

IUPAC(3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoic acid
SMILESCOc1ccccc1[C@](C)(CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12)CC(=O)O
InChIInChI=1S/C29H27BrN2O4/c1-18-26(21-15-20(30)13-14-23(21)32-27(18)19-9-5-4-6-10-19)28(35)31-17-29(2,16-25(33)34)22-11-7-8-12-24(22)36-3/h4-15H,16-17H2,1-3H3,(H,31,35)(H,33,34)/t29-/m0/s1
InChIKeyKWFJKKIMHRVRKS-LJAQVGFWSA-N
MW547.45 g/mol
LogP6.14
Rot. Bonds8

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

(3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoic acid (PubChem CID 162679872) has the molecular formula C29H27BrN2O4 and a molecular weight of 547.45 g/mol. Its IUPAC name is (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoic acid
PubChem CID162679872
Molecular FormulaC29H27BrN2O4
Molecular Weight547.45 g/mol
Exact Mass546.12
IUPAC Name(3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoic acid
SMILESCOc1ccccc1[C@](C)(CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12)CC(=O)O
InChIInChI=1S/C29H27BrN2O4/c1-18-26(21-15-20(30)13-14-23(21)32-27(18)19-9-5-4-6-10-19)28(35)31-17-29(2,16-25(33)34)22-11-7-8-12-24(22)36-3/h4-15H,16-17H2,1-3H3,(H,31,35)(H,33,34)/t29-/m0/s1
InChIKeyKWFJKKIMHRVRKS-LJAQVGFWSA-N
XLogP6.14
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.45
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate
CID 142451274
1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate
CID 146368479
(2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-hydroxy-2-(2-methoxyphenyl)propanoic acid
CID 162679827
(4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)-4-methylpentanoic acid
CID 162679894
1-fluorobutyl 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)-2-methylpropanoate
CID 146368470
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)butanoic acid
CID 135358158
(2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)propanoic acid
CID 162679798
tert-butyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate
CID 142451370
(3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2,2-difluoro-3-(2-methoxyphenyl)butanoic acid
CID 162679885
(2R)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid
CID 162679816
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

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoic acid?
The IUPAC name of (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoic acid (CID 162679872) is (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoic acid.
What is the SMILES notation for (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoic acid?
The canonical SMILES for (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoic acid is COc1ccccc1[C@](C)(CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12)CC(=O)O.
What is the InChIKey of (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoic acid?
The InChIKey is KWFJKKIMHRVRKS-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H27BrN2O4/c1-18-26(21-15-20(30)13-14-23(21)32-27(18)19-9-5-4-6-10-19)28(35)31-17-29(2,16-25(33)34)22-11-7-8-12-24(22)36-3/h4-15H,16-17H2,1-3H3,(H,31,35)(H,33,34)/t29-/m0/s1.
What are the key properties of (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoic acid?
(3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoic acid has a molecular weight of 547.45 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 162679872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).