4-[[4-[(E)-2-carboxyethenyl]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C25H28N4O8 — CID 22185097

IUPAC4-[[4-[(E)-2-carboxyethenyl]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(/C=C/C(=O)O)c3ccccc3n2)CC1
InChIInChI=1S/C25H28N4O8/c1-2-37-25(36)29-13-11-28(12-14-29)24(35)19(8-10-22(32)33)27-23(34)20-15-16(7-9-21(30)31)17-5-3-4-6-18(17)26-20/h3-7,9,15,19H,2,8,10-14H2,1H3,(H,27,34)(H,30,31)(H,32,33)/b9-7+
InChIKeyMPVPVDYUIWNVFU-VQHVLOKHSA-N
MW512.52 g/mol
LogP1.60
Rot. Bonds9

About 4-[[4-[(E)-2-carboxyethenyl]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

4-[[4-[(E)-2-carboxyethenyl]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 22185097) has the molecular formula C25H28N4O8 and a molecular weight of 512.52 g/mol. Its IUPAC name is 4-[[4-[(E)-2-carboxyethenyl]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-2-carboxyethenyl]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
PubChem CID22185097
Molecular FormulaC25H28N4O8
Molecular Weight512.52 g/mol
Exact Mass512.19
IUPAC Name4-[[4-[(E)-2-carboxyethenyl]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(/C=C/C(=O)O)c3ccccc3n2)CC1
InChIInChI=1S/C25H28N4O8/c1-2-37-25(36)29-13-11-28(12-14-29)24(35)19(8-10-22(32)33)27-23(34)20-15-16(7-9-21(30)31)17-5-3-4-6-18(17)26-20/h3-7,9,15,19H,2,8,10-14H2,1H3,(H,27,34)(H,30,31)(H,32,33)/b9-7+
InChIKeyMPVPVDYUIWNVFU-VQHVLOKHSA-N
XLogP1.60
TPSA166.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[4-[(E)-2-carboxyethenyl]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(4-methoxycarbonylquinoline-2-carbonyl)amino]-5-oxopentanoic acid
CID 22184822
4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22017501
4-[[4-(carboxymethylcarbamoyl)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22184784
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-[[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67464543
(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
(2S)-1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 68599161
1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 68599162
4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67462494
ethyl 4-[3-hydroxy-2-[(4-methoxyquinoline-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate
CID 22184871
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
CID 56668079
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
CID 67462583

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-2-carboxyethenyl]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The IUPAC name of 4-[[4-[(E)-2-carboxyethenyl]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 22185097) is 4-[[4-[(E)-2-carboxyethenyl]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for 4-[[4-[(E)-2-carboxyethenyl]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The canonical SMILES for 4-[[4-[(E)-2-carboxyethenyl]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(/C=C/C(=O)O)c3ccccc3n2)CC1.
What is the InChIKey of 4-[[4-[(E)-2-carboxyethenyl]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The InChIKey is MPVPVDYUIWNVFU-VQHVLOKHSA-N. The full InChI is InChI=1S/C25H28N4O8/c1-2-37-25(36)29-13-11-28(12-14-29)24(35)19(8-10-22(32)33)27-23(34)20-15-16(7-9-21(30)31)17-5-3-4-6-18(17)26-20/h3-7,9,15,19H,2,8,10-14H2,1H3,(H,27,34)(H,30,31)(H,32,33)/b9-7+.
What are the key properties of 4-[[4-[(E)-2-carboxyethenyl]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
4-[[4-[(E)-2-carboxyethenyl]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 512.52 g/mol, XLogP of 1.60, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-2-carboxyethenyl]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 22185097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).