5-[3-phenyl-7-[[(1S)-1-phenylethyl]carbamoyl]quinoxalin-2-yl]pentanoic acid

C28H27N3O3 — CID 57410037

IUPAC5-[3-phenyl-7-[[(1S)-1-phenylethyl]carbamoyl]quinoxalin-2-yl]pentanoic acid
SMILESC[C@H](NC(=O)c1ccc2nc(-c3ccccc3)c(CCCCC(=O)O)nc2c1)c1ccccc1
InChIInChI=1S/C28H27N3O3/c1-19(20-10-4-2-5-11-20)29-28(34)22-16-17-23-25(18-22)30-24(14-8-9-15-26(32)33)27(31-23)21-12-6-3-7-13-21/h2-7,10-13,16-19H,8-9,14-15H2,1H3,(H,29,34)(H,32,33)/t19-/m0/s1
InChIKeyIWQFMQWAUOIELK-IBGZPJMESA-N
MW453.54 g/mol
LogP5.59
Rot. Bonds9

About 5-[3-phenyl-7-[[(1S)-1-phenylethyl]carbamoyl]quinoxalin-2-yl]pentanoic acid

5-[3-phenyl-7-[[(1S)-1-phenylethyl]carbamoyl]quinoxalin-2-yl]pentanoic acid (PubChem CID 57410037) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 5-[3-phenyl-7-[[(1S)-1-phenylethyl]carbamoyl]quinoxalin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-phenyl-7-[[(1S)-1-phenylethyl]carbamoyl]quinoxalin-2-yl]pentanoic acid
PubChem CID57410037
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name5-[3-phenyl-7-[[(1S)-1-phenylethyl]carbamoyl]quinoxalin-2-yl]pentanoic acid
SMILESC[C@H](NC(=O)c1ccc2nc(-c3ccccc3)c(CCCCC(=O)O)nc2c1)c1ccccc1
InChIInChI=1S/C28H27N3O3/c1-19(20-10-4-2-5-11-20)29-28(34)22-16-17-23-25(18-22)30-24(14-8-9-15-26(32)33)27(31-23)21-12-6-3-7-13-21/h2-7,10-13,16-19H,8-9,14-15H2,1H3,(H,29,34)(H,32,33)/t19-/m0/s1
InChIKeyIWQFMQWAUOIELK-IBGZPJMESA-N
XLogP5.59
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[3-phenyl-7-[[(1S)-1-phenylethyl]carbamoyl]quinoxalin-2-yl]pentanoic acid with MolForge

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Related Compounds

5-[7-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57410153
5-[7-[(4-ethylphenyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57410625
5-[6-[(3S)-3-(4-fluorophenyl)butanoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 162230449
5-[7-[2-(4-chlorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 129185295
5-[7-[2-(4-fluorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 67982176
5-[7-[(6-chloro-2-pyridinyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57411001
5-[3-phenyl-7-(piperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid
CID 57410871
N-(1-naphthalen-1-ylethyl)-2,3-diphenylquinoxaline-6-carboxamide
CID 43853062
5-[7-[amino(pyridin-2-ylmethyl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 129210465
5-[2-phenyl-6-[[[(1R)-1-phenylethyl]amino]methyl]quinolin-3-yl]pentanoic acid
CID 126640572
5-[7-[(4-cyanophenyl)methylcarbamoyl]-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid
CID 57411817
N-ethyl-2,3-diphenylquinoxaline-6-carboxamide
CID 5261756

Frequently Asked Questions

What is the IUPAC name of 5-[3-phenyl-7-[[(1S)-1-phenylethyl]carbamoyl]quinoxalin-2-yl]pentanoic acid?
The IUPAC name of 5-[3-phenyl-7-[[(1S)-1-phenylethyl]carbamoyl]quinoxalin-2-yl]pentanoic acid (CID 57410037) is 5-[3-phenyl-7-[[(1S)-1-phenylethyl]carbamoyl]quinoxalin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[3-phenyl-7-[[(1S)-1-phenylethyl]carbamoyl]quinoxalin-2-yl]pentanoic acid?
The canonical SMILES for 5-[3-phenyl-7-[[(1S)-1-phenylethyl]carbamoyl]quinoxalin-2-yl]pentanoic acid is C[C@H](NC(=O)c1ccc2nc(-c3ccccc3)c(CCCCC(=O)O)nc2c1)c1ccccc1.
What is the InChIKey of 5-[3-phenyl-7-[[(1S)-1-phenylethyl]carbamoyl]quinoxalin-2-yl]pentanoic acid?
The InChIKey is IWQFMQWAUOIELK-IBGZPJMESA-N. The full InChI is InChI=1S/C28H27N3O3/c1-19(20-10-4-2-5-11-20)29-28(34)22-16-17-23-25(18-22)30-24(14-8-9-15-26(32)33)27(31-23)21-12-6-3-7-13-21/h2-7,10-13,16-19H,8-9,14-15H2,1H3,(H,29,34)(H,32,33)/t19-/m0/s1.
What are the key properties of 5-[3-phenyl-7-[[(1S)-1-phenylethyl]carbamoyl]quinoxalin-2-yl]pentanoic acid?
5-[3-phenyl-7-[[(1S)-1-phenylethyl]carbamoyl]quinoxalin-2-yl]pentanoic acid has a molecular weight of 453.54 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-phenyl-7-[[(1S)-1-phenylethyl]carbamoyl]quinoxalin-2-yl]pentanoic acid is sourced from PubChem (CID 57410037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).