4-[(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylic acid

C26H28N4O6 — CID 141217874

IUPAC4-[(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylic acid
SMILESO=C(N[C@@H](CCOCc1ccccc1)C(=O)N1CCN(C(=O)O)CC1)c1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C26H28N4O6/c31-23-16-22(27-20-9-5-4-8-19(20)23)24(32)28-21(10-15-36-17-18-6-2-1-3-7-18)25(33)29-11-13-30(14-12-29)26(34)35/h1-9,16,21H,10-15,17H2,(H,27,31)(H,28,32)(H,34,35)/t21-/m0/s1
InChIKeySNJSRMBSGABTPE-NRFANRHFSA-N
MW492.53 g/mol
LogP2.06
Rot. Bonds8

About 4-[(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylic acid

4-[(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylic acid (PubChem CID 141217874) has the molecular formula C26H28N4O6 and a molecular weight of 492.53 g/mol. Its IUPAC name is 4-[(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylic acid
PubChem CID141217874
Molecular FormulaC26H28N4O6
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Name4-[(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylic acid
SMILESO=C(N[C@@H](CCOCc1ccccc1)C(=O)N1CCN(C(=O)O)CC1)c1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C26H28N4O6/c31-23-16-22(27-20-9-5-4-8-19(20)23)24(32)28-21(10-15-36-17-18-6-2-1-3-7-18)25(33)29-11-13-30(14-12-29)26(34)35/h1-9,16,21H,10-15,17H2,(H,27,31)(H,28,32)(H,34,35)/t21-/m0/s1
InChIKeySNJSRMBSGABTPE-NRFANRHFSA-N
XLogP2.06
TPSA132.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

butyl 4-[(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
CID 68599576
butyl 4-[(2S)-2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
CID 68601993
(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]pentanedioic acid
CID 151134503
4-hydroxy-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]butanoic acid
CID 61244394
(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]pentanoic acid
CID 107564052
(2R)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]propanoic acid
CID 54991567
2-cyclopropyl-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]acetic acid
CID 62695160
ethyl 4-[2-[(6-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 68599543
2-[2-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetic acid
CID 68598931
2-[2-[(4-oxo-1H-quinoline-2-carbonyl)amino]ethoxy]acetic acid
CID 79469166
butyl 4-[2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 68601700
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-oxo-1H-quinoline-2-carboxylate
CID 7507662

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylic acid (CID 141217874) is 4-[(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylic acid is O=C(N[C@@H](CCOCc1ccccc1)C(=O)N1CCN(C(=O)O)CC1)c1cc(=O)c2ccccc2[nH]1.
What is the InChIKey of 4-[(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylic acid?
The InChIKey is SNJSRMBSGABTPE-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28N4O6/c31-23-16-22(27-20-9-5-4-8-19(20)23)24(32)28-21(10-15-36-17-18-6-2-1-3-7-18)25(33)29-11-13-30(14-12-29)26(34)35/h1-9,16,21H,10-15,17H2,(H,27,31)(H,28,32)(H,34,35)/t21-/m0/s1.
What are the key properties of 4-[(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylic acid?
4-[(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylic acid has a molecular weight of 492.53 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 141217874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).