2-[2-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetic acid

C32H38N4O8 — CID 68598931

IUPAC2-[2-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetic acid
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCOCc2ccccc2)NC(=O)c2cc(OCC(=O)O)c3ccccc3n2)CC1
InChIInChI=1S/C32H38N4O8/c1-2-3-18-43-32(41)36-16-14-35(15-17-36)31(40)26(13-19-42-21-23-9-5-4-6-10-23)34-30(39)27-20-28(44-22-29(37)38)24-11-7-8-12-25(24)33-27/h4-12,20,26H,2-3,13-19,21-22H2,1H3,(H,34,39)(H,37,38)/t26-/m0/s1
InChIKeyFKJOQMUTFXHRBJ-SANMLTNESA-N
MW606.68 g/mol
LogP3.48
Rot. Bonds14

About 2-[2-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetic acid

2-[2-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetic acid (PubChem CID 68598931) has the molecular formula C32H38N4O8 and a molecular weight of 606.68 g/mol. Its IUPAC name is 2-[2-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetic acid
PubChem CID68598931
Molecular FormulaC32H38N4O8
Molecular Weight606.68 g/mol
Exact Mass606.27
IUPAC Name2-[2-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetic acid
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCOCc2ccccc2)NC(=O)c2cc(OCC(=O)O)c3ccccc3n2)CC1
InChIInChI=1S/C32H38N4O8/c1-2-3-18-43-32(41)36-16-14-35(15-17-36)31(40)26(13-19-42-21-23-9-5-4-6-10-23)34-30(39)27-20-28(44-22-29(37)38)24-11-7-8-12-25(24)33-27/h4-12,20,26H,2-3,13-19,21-22H2,1H3,(H,34,39)(H,37,38)/t26-/m0/s1
InChIKeyFKJOQMUTFXHRBJ-SANMLTNESA-N
XLogP3.48
TPSA147.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.68
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[(2S)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]quinoline-2-carbonyl]amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
CID 68598991
4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22017501
butyl 4-[(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
CID 68599576
(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
(4S)-4-[[4-[2-(2-butylpyrrolidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68599256
ethyl 4-[2-[(4-methoxyquinoline-2-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
CID 22185037
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68598180
butyl 4-[(2S)-2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
CID 68601993
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]pentanoic acid
CID 68599979
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-methoxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 45139403
(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
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68598095

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetic acid?
The IUPAC name of 2-[2-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetic acid (CID 68598931) is 2-[2-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[2-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[2-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetic acid is CCCCOC(=O)N1CCN(C(=O)[C@H](CCOCc2ccccc2)NC(=O)c2cc(OCC(=O)O)c3ccccc3n2)CC1.
What is the InChIKey of 2-[2-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetic acid?
The InChIKey is FKJOQMUTFXHRBJ-SANMLTNESA-N. The full InChI is InChI=1S/C32H38N4O8/c1-2-3-18-43-32(41)36-16-14-35(15-17-36)31(40)26(13-19-42-21-23-9-5-4-6-10-23)34-30(39)27-20-28(44-22-29(37)38)24-11-7-8-12-25(24)33-27/h4-12,20,26H,2-3,13-19,21-22H2,1H3,(H,34,39)(H,37,38)/t26-/m0/s1.
What are the key properties of 2-[2-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetic acid?
2-[2-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetic acid has a molecular weight of 606.68 g/mol, XLogP of 3.48, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetic acid is sourced from PubChem (CID 68598931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).