(4S)-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxo-4-[(4-phenylmethoxyquinoline-2-carbonyl)amino]pentanoic acid

C33H34N4O5 — CID 67066992

IUPAC(4S)-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxo-4-[(4-phenylmethoxyquinoline-2-carbonyl)amino]pentanoic acid
SMILESCc1cccc(N2CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c3cc(OCc4ccccc4)c4ccccc4n3)CC2)c1
InChIInChI=1S/C33H34N4O5/c1-23-8-7-11-25(20-23)36-16-18-37(19-17-36)33(41)28(14-15-31(38)39)35-32(40)29-21-30(26-12-5-6-13-27(26)34-29)42-22-24-9-3-2-4-10-24/h2-13,20-21,28H,14-19,22H2,1H3,(H,35,40)(H,38,39)/t28-/m0/s1
InChIKeyKNXPIBXHONTJSI-NDEPHWFRSA-N
MW566.66 g/mol
LogP4.43
Rot. Bonds10

About (4S)-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxo-4-[(4-phenylmethoxyquinoline-2-carbonyl)amino]pentanoic acid

(4S)-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxo-4-[(4-phenylmethoxyquinoline-2-carbonyl)amino]pentanoic acid (PubChem CID 67066992) has the molecular formula C33H34N4O5 and a molecular weight of 566.66 g/mol. Its IUPAC name is (4S)-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxo-4-[(4-phenylmethoxyquinoline-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxo-4-[(4-phenylmethoxyquinoline-2-carbonyl)amino]pentanoic acid
PubChem CID67066992
Molecular FormulaC33H34N4O5
Molecular Weight566.66 g/mol
Exact Mass566.25
IUPAC Name(4S)-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxo-4-[(4-phenylmethoxyquinoline-2-carbonyl)amino]pentanoic acid
SMILESCc1cccc(N2CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c3cc(OCc4ccccc4)c4ccccc4n3)CC2)c1
InChIInChI=1S/C33H34N4O5/c1-23-8-7-11-25(20-23)36-16-18-37(19-17-36)33(41)28(14-15-31(38)39)35-32(40)29-21-30(26-12-5-6-13-27(26)34-29)42-22-24-9-3-2-4-10-24/h2-13,20-21,28H,14-19,22H2,1H3,(H,35,40)(H,38,39)/t28-/m0/s1
InChIKeyKNXPIBXHONTJSI-NDEPHWFRSA-N
XLogP4.43
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22017501
(4S)-4-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 68599357
N-[1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 46524297
ethyl 4-[2-[(8-methoxy-4-phenylmethoxyquinoline-2-carbonyl)amino]-5-oxo-5-phenylmethoxypentanoyl]piperazine-1-carboxylate
CID 22017519
2-[2-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetic acid
CID 68598931
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(4-methoxycarbonylquinoline-2-carbonyl)amino]-5-oxopentanoic acid
CID 22184822
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 25176002
4-[[4-[(E)-2-carboxyethenyl]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22185097
(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
4-[[4-[2-[(6aS)-3-methoxy-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68598537
4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 66920110
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 (4S)-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxo-4-[(4-phenylmethoxyquinoline-2-carbonyl)amino]pentanoic acid?
The IUPAC name of (4S)-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxo-4-[(4-phenylmethoxyquinoline-2-carbonyl)amino]pentanoic acid (CID 67066992) is (4S)-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxo-4-[(4-phenylmethoxyquinoline-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (4S)-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxo-4-[(4-phenylmethoxyquinoline-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for (4S)-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxo-4-[(4-phenylmethoxyquinoline-2-carbonyl)amino]pentanoic acid is Cc1cccc(N2CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c3cc(OCc4ccccc4)c4ccccc4n3)CC2)c1.
What is the InChIKey of (4S)-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxo-4-[(4-phenylmethoxyquinoline-2-carbonyl)amino]pentanoic acid?
The InChIKey is KNXPIBXHONTJSI-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H34N4O5/c1-23-8-7-11-25(20-23)36-16-18-37(19-17-36)33(41)28(14-15-31(38)39)35-32(40)29-21-30(26-12-5-6-13-27(26)34-29)42-22-24-9-3-2-4-10-24/h2-13,20-21,28H,14-19,22H2,1H3,(H,35,40)(H,38,39)/t28-/m0/s1.
What are the key properties of (4S)-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxo-4-[(4-phenylmethoxyquinoline-2-carbonyl)amino]pentanoic acid?
(4S)-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxo-4-[(4-phenylmethoxyquinoline-2-carbonyl)amino]pentanoic acid has a molecular weight of 566.66 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxo-4-[(4-phenylmethoxyquinoline-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 67066992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).