5-[2-phenyl-6-[[[(1R)-1-phenylethyl]amino]methyl]quinolin-3-yl]pentanoic acid

C29H30N2O2 — CID 126640572

IUPAC5-[2-phenyl-6-[[[(1R)-1-phenylethyl]amino]methyl]quinolin-3-yl]pentanoic acid
SMILESC[C@@H](NCc1ccc2nc(-c3ccccc3)c(CCCCC(=O)O)cc2c1)c1ccccc1
InChIInChI=1S/C29H30N2O2/c1-21(23-10-4-2-5-11-23)30-20-22-16-17-27-26(18-22)19-25(14-8-9-15-28(32)33)29(31-27)24-12-6-3-7-13-24/h2-7,10-13,16-19,21,30H,8-9,14-15,20H2,1H3,(H,32,33)/t21-/m1/s1
InChIKeyVVDVGMCJXCWANC-OAQYLSRUSA-N
MW438.57 g/mol
LogP6.55
Rot. Bonds10

About 5-[2-phenyl-6-[[[(1R)-1-phenylethyl]amino]methyl]quinolin-3-yl]pentanoic acid

5-[2-phenyl-6-[[[(1R)-1-phenylethyl]amino]methyl]quinolin-3-yl]pentanoic acid (PubChem CID 126640572) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 5-[2-phenyl-6-[[[(1R)-1-phenylethyl]amino]methyl]quinolin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[2-phenyl-6-[[[(1R)-1-phenylethyl]amino]methyl]quinolin-3-yl]pentanoic acid
PubChem CID126640572
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Name5-[2-phenyl-6-[[[(1R)-1-phenylethyl]amino]methyl]quinolin-3-yl]pentanoic acid
SMILESC[C@@H](NCc1ccc2nc(-c3ccccc3)c(CCCCC(=O)O)cc2c1)c1ccccc1
InChIInChI=1S/C29H30N2O2/c1-21(23-10-4-2-5-11-23)30-20-22-16-17-27-26(18-22)19-25(14-8-9-15-28(32)33)29(31-27)24-12-6-3-7-13-24/h2-7,10-13,16-19,21,30H,8-9,14-15,20H2,1H3,(H,32,33)/t21-/m1/s1
InChIKeyVVDVGMCJXCWANC-OAQYLSRUSA-N
XLogP6.55
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[2-phenyl-6-[[[(1R)-1-phenylethyl]amino]methyl]quinolin-3-yl]pentanoic acid with MolForge

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Related Compounds

5-[6-[(4-methylphenyl)methylcarbamoyl]-2-phenylquinolin-3-yl]pentanoic acid
CID 57411737
5-[6-[[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]methyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
CID 126640576
5-[6-(benzylcarbamoyl)-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
CID 57411149
5-[3-phenyl-7-[[(1S)-1-phenylethyl]carbamoyl]quinoxalin-2-yl]pentanoic acid
CID 57410037
4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63866910
5-[2-phenyl-6-[(3R)-3-phenylpiperidine-1-carbonyl]quinolin-3-yl]pentanoic acid
CID 57411738
5-[6-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid
CID 57410300
5-[6-[[(1R)-3-[(Z)-3-iminoprop-1-enyl]-2-methylcyclopent-2-en-1-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid
CID 126659264
5-[2-(4-chlorophenyl)-6-(3-phenylazetidine-1-carbonyl)quinolin-3-yl]pentanoic acid
CID 57411508
5-[7-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57410153
3-(1-phenylethylamino)propanoic acid
CID 2826777
5-[6-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]-2-phenylquinolin-3-yl]pentanoic acid
CID 57410664

Frequently Asked Questions

What is the IUPAC name of 5-[2-phenyl-6-[[[(1R)-1-phenylethyl]amino]methyl]quinolin-3-yl]pentanoic acid?
The IUPAC name of 5-[2-phenyl-6-[[[(1R)-1-phenylethyl]amino]methyl]quinolin-3-yl]pentanoic acid (CID 126640572) is 5-[2-phenyl-6-[[[(1R)-1-phenylethyl]amino]methyl]quinolin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[2-phenyl-6-[[[(1R)-1-phenylethyl]amino]methyl]quinolin-3-yl]pentanoic acid?
The canonical SMILES for 5-[2-phenyl-6-[[[(1R)-1-phenylethyl]amino]methyl]quinolin-3-yl]pentanoic acid is C[C@@H](NCc1ccc2nc(-c3ccccc3)c(CCCCC(=O)O)cc2c1)c1ccccc1.
What is the InChIKey of 5-[2-phenyl-6-[[[(1R)-1-phenylethyl]amino]methyl]quinolin-3-yl]pentanoic acid?
The InChIKey is VVDVGMCJXCWANC-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H30N2O2/c1-21(23-10-4-2-5-11-23)30-20-22-16-17-27-26(18-22)19-25(14-8-9-15-28(32)33)29(31-27)24-12-6-3-7-13-24/h2-7,10-13,16-19,21,30H,8-9,14-15,20H2,1H3,(H,32,33)/t21-/m1/s1.
What are the key properties of 5-[2-phenyl-6-[[[(1R)-1-phenylethyl]amino]methyl]quinolin-3-yl]pentanoic acid?
5-[2-phenyl-6-[[[(1R)-1-phenylethyl]amino]methyl]quinolin-3-yl]pentanoic acid has a molecular weight of 438.57 g/mol, XLogP of 6.55, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-phenyl-6-[[[(1R)-1-phenylethyl]amino]methyl]quinolin-3-yl]pentanoic acid is sourced from PubChem (CID 126640572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).