5-[4-(furan-2-carbonyl)-3-(2-methylpropyl)piperazin-1-yl]-4-[(4-methoxyquinoline-2-carbonyl)amino]-5-oxopentanoic acid

C29H34N4O7 — CID 22184966

IUPAC5-[4-(furan-2-carbonyl)-3-(2-methylpropyl)piperazin-1-yl]-4-[(4-methoxyquinoline-2-carbonyl)amino]-5-oxopentanoic acid
SMILESCOc1cc(C(=O)NC(CCC(=O)O)C(=O)N2CCN(C(=O)c3ccco3)C(CC(C)C)C2)nc2ccccc12
InChIInChI=1S/C29H34N4O7/c1-18(2)15-19-17-32(12-13-33(19)29(38)24-9-6-14-40-24)28(37)22(10-11-26(34)35)31-27(36)23-16-25(39-3)20-7-4-5-8-21(20)30-23/h4-9,14,16,18-19,22H,10-13,15,17H2,1-3H3,(H,31,36)(H,34,35)
InChIKeyZNSNCKKHSOPINM-UHFFFAOYSA-N
MW550.61 g/mol
LogP3.20
Rot. Bonds10

About 5-[4-(furan-2-carbonyl)-3-(2-methylpropyl)piperazin-1-yl]-4-[(4-methoxyquinoline-2-carbonyl)amino]-5-oxopentanoic acid

5-[4-(furan-2-carbonyl)-3-(2-methylpropyl)piperazin-1-yl]-4-[(4-methoxyquinoline-2-carbonyl)amino]-5-oxopentanoic acid (PubChem CID 22184966) has the molecular formula C29H34N4O7 and a molecular weight of 550.61 g/mol. Its IUPAC name is 5-[4-(furan-2-carbonyl)-3-(2-methylpropyl)piperazin-1-yl]-4-[(4-methoxyquinoline-2-carbonyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-(furan-2-carbonyl)-3-(2-methylpropyl)piperazin-1-yl]-4-[(4-methoxyquinoline-2-carbonyl)amino]-5-oxopentanoic acid
PubChem CID22184966
Molecular FormulaC29H34N4O7
Molecular Weight550.61 g/mol
Exact Mass550.24
IUPAC Name5-[4-(furan-2-carbonyl)-3-(2-methylpropyl)piperazin-1-yl]-4-[(4-methoxyquinoline-2-carbonyl)amino]-5-oxopentanoic acid
SMILESCOc1cc(C(=O)NC(CCC(=O)O)C(=O)N2CCN(C(=O)c3ccco3)C(CC(C)C)C2)nc2ccccc12
InChIInChI=1S/C29H34N4O7/c1-18(2)15-19-17-32(12-13-33(19)29(38)24-9-6-14-40-24)28(37)22(10-11-26(34)35)31-27(36)23-16-25(39-3)20-7-4-5-8-21(20)30-23/h4-9,14,16,18-19,22H,10-13,15,17H2,1-3H3,(H,31,36)(H,34,35)
InChIKeyZNSNCKKHSOPINM-UHFFFAOYSA-N
XLogP3.20
TPSA142.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[4-(furan-2-carbonyl)-3-(2-methylpropyl)piperazin-1-yl]-4-[(4-methoxyquinoline-2-carbonyl)amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-(4-carbamoylpiperazin-1-yl)-4-[(4-methoxyquinoline-2-carbonyl)amino]-5-oxopentanoate
CID 22184808
4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22017501
ethyl 4-[3-hydroxy-2-[(4-methoxyquinoline-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate
CID 22184871
(4S)-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxo-4-[(4-phenylmethoxyquinoline-2-carbonyl)amino]pentanoic acid
CID 67066992
ethyl 4-[2-[(4-methoxyquinoline-2-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
CID 22185037
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(4-methoxycarbonylquinoline-2-carbonyl)amino]-5-oxopentanoic acid
CID 22184822
4-[[4-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68598196
4-methoxy-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]quinoline-2-carboxamide
CID 1263453
1-[2-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 68600738
1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-2-carboxylic acid
CID 68597184
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68598187
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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(furan-2-carbonyl)-3-(2-methylpropyl)piperazin-1-yl]-4-[(4-methoxyquinoline-2-carbonyl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-[4-(furan-2-carbonyl)-3-(2-methylpropyl)piperazin-1-yl]-4-[(4-methoxyquinoline-2-carbonyl)amino]-5-oxopentanoic acid (CID 22184966) is 5-[4-(furan-2-carbonyl)-3-(2-methylpropyl)piperazin-1-yl]-4-[(4-methoxyquinoline-2-carbonyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-(furan-2-carbonyl)-3-(2-methylpropyl)piperazin-1-yl]-4-[(4-methoxyquinoline-2-carbonyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-(furan-2-carbonyl)-3-(2-methylpropyl)piperazin-1-yl]-4-[(4-methoxyquinoline-2-carbonyl)amino]-5-oxopentanoic acid is COc1cc(C(=O)NC(CCC(=O)O)C(=O)N2CCN(C(=O)c3ccco3)C(CC(C)C)C2)nc2ccccc12.
What is the InChIKey of 5-[4-(furan-2-carbonyl)-3-(2-methylpropyl)piperazin-1-yl]-4-[(4-methoxyquinoline-2-carbonyl)amino]-5-oxopentanoic acid?
The InChIKey is ZNSNCKKHSOPINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O7/c1-18(2)15-19-17-32(12-13-33(19)29(38)24-9-6-14-40-24)28(37)22(10-11-26(34)35)31-27(36)23-16-25(39-3)20-7-4-5-8-21(20)30-23/h4-9,14,16,18-19,22H,10-13,15,17H2,1-3H3,(H,31,36)(H,34,35).
What are the key properties of 5-[4-(furan-2-carbonyl)-3-(2-methylpropyl)piperazin-1-yl]-4-[(4-methoxyquinoline-2-carbonyl)amino]-5-oxopentanoic acid?
5-[4-(furan-2-carbonyl)-3-(2-methylpropyl)piperazin-1-yl]-4-[(4-methoxyquinoline-2-carbonyl)amino]-5-oxopentanoic acid has a molecular weight of 550.61 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(furan-2-carbonyl)-3-(2-methylpropyl)piperazin-1-yl]-4-[(4-methoxyquinoline-2-carbonyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 22184966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).