butyl 4-[(2S)-2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate

C31H38N4O6 — CID 68601993

IUPACbutyl 4-[(2S)-2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCOCc2ccccc2)NC(=O)c2cc(=O)c3ccc(C)cc3[nH]2)CC1
InChIInChI=1S/C31H38N4O6/c1-3-4-17-41-31(39)35-15-13-34(14-16-35)30(38)25(12-18-40-21-23-8-6-5-7-9-23)33-29(37)27-20-28(36)24-11-10-22(2)19-26(24)32-27/h5-11,19-20,25H,3-4,12-18,21H2,1-2H3,(H,32,36)(H,33,37)/t25-/m0/s1
InChIKeyLHPQAYYWGPULQO-VWLOTQADSA-N
MW562.67 g/mol
LogP3.62
Rot. Bonds11

About butyl 4-[(2S)-2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate

butyl 4-[(2S)-2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate (PubChem CID 68601993) has the molecular formula C31H38N4O6 and a molecular weight of 562.67 g/mol. Its IUPAC name is butyl 4-[(2S)-2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[(2S)-2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
PubChem CID68601993
Molecular FormulaC31H38N4O6
Molecular Weight562.67 g/mol
Exact Mass562.28
IUPAC Namebutyl 4-[(2S)-2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCOCc2ccccc2)NC(=O)c2cc(=O)c3ccc(C)cc3[nH]2)CC1
InChIInChI=1S/C31H38N4O6/c1-3-4-17-41-31(39)35-15-13-34(14-16-35)30(38)25(12-18-40-21-23-8-6-5-7-9-23)33-29(37)27-20-28(36)24-11-10-22(2)19-26(24)32-27/h5-11,19-20,25H,3-4,12-18,21H2,1-2H3,(H,32,36)(H,33,37)/t25-/m0/s1
InChIKeyLHPQAYYWGPULQO-VWLOTQADSA-N
XLogP3.62
TPSA121.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.67
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-[(2S)-2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate 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-[2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 68601700
4-[(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylic acid
CID 141217874
2-[2-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetic acid
CID 68598931
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
butyl 4-[(2S)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]quinoline-2-carbonyl]amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
CID 68598991
butyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(4-oxo-6-phenyl-1H-pyridine-2-carbonyl)amino]pentanoyl]piperazine-1-carboxylate
CID 45142441
ethyl 4-[(2S)-2-amino-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
CID 66856329
butyl 4-[2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetyl]piperazine-1-carboxylate
CID 87200286
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68597630
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68599310
(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]pentanoic acid
CID 107564052

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2S)-2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[(2S)-2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate (CID 68601993) is butyl 4-[(2S)-2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[(2S)-2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[(2S)-2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@H](CCOCc2ccccc2)NC(=O)c2cc(=O)c3ccc(C)cc3[nH]2)CC1.
What is the InChIKey of butyl 4-[(2S)-2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate?
The InChIKey is LHPQAYYWGPULQO-VWLOTQADSA-N. The full InChI is InChI=1S/C31H38N4O6/c1-3-4-17-41-31(39)35-15-13-34(14-16-35)30(38)25(12-18-40-21-23-8-6-5-7-9-23)33-29(37)27-20-28(36)24-11-10-22(2)19-26(24)32-27/h5-11,19-20,25H,3-4,12-18,21H2,1-2H3,(H,32,36)(H,33,37)/t25-/m0/s1.
What are the key properties of butyl 4-[(2S)-2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate?
butyl 4-[(2S)-2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate has a molecular weight of 562.67 g/mol, XLogP of 3.62, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2S)-2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68601993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).