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

C25H29N5O9 — CID 22184784

IUPAC4-[[4-(carboxymethylcarbamoyl)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(=O)NCC(=O)O)c3ccccc3n2)CC1
InChIInChI=1S/C25H29N5O9/c1-2-39-25(38)30-11-9-29(10-12-30)24(37)18(7-8-20(31)32)28-23(36)19-13-16(22(35)26-14-21(33)34)15-5-3-4-6-17(15)27-19/h3-6,13,18H,2,7-12,14H2,1H3,(H,26,35)(H,28,36)(H,31,32)(H,33,34)
InChIKeyCNOKVLRYWKKUFY-UHFFFAOYSA-N
MW543.53 g/mol
LogP0.31
Rot. Bonds10

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

4-[[4-(carboxymethylcarbamoyl)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 22184784) has the molecular formula C25H29N5O9 and a molecular weight of 543.53 g/mol. Its IUPAC name is 4-[[4-(carboxymethylcarbamoyl)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[4-(carboxymethylcarbamoyl)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
PubChem CID22184784
Molecular FormulaC25H29N5O9
Molecular Weight543.53 g/mol
Exact Mass543.20
IUPAC Name4-[[4-(carboxymethylcarbamoyl)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(=O)NCC(=O)O)c3ccccc3n2)CC1
InChIInChI=1S/C25H29N5O9/c1-2-39-25(38)30-11-9-29(10-12-30)24(37)18(7-8-20(31)32)28-23(36)19-13-16(22(35)26-14-21(33)34)15-5-3-4-6-17(15)27-19/h3-6,13,18H,2,7-12,14H2,1H3,(H,26,35)(H,28,36)(H,31,32)(H,33,34)
InChIKeyCNOKVLRYWKKUFY-UHFFFAOYSA-N
XLogP0.31
TPSA195.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.53
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(4-methoxycarbonylquinoline-2-carbonyl)amino]-5-oxopentanoic acid
CID 22184822
ethyl 4-[2-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 22184855
4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22017501
1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-2-carboxylic acid
CID 68597184
(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-[[4-[(E)-2-carboxyethenyl]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22185097
(4S)-4-[[6-(carboxymethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67461103
1-[2-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-3-carboxylic acid
CID 68599504
ethyl 4-[3-hydroxy-2-[(4-methoxyquinoline-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate
CID 22184871
(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
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
CID 56668079

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(carboxymethylcarbamoyl)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The IUPAC name of 4-[[4-(carboxymethylcarbamoyl)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 22184784) is 4-[[4-(carboxymethylcarbamoyl)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for 4-[[4-(carboxymethylcarbamoyl)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The canonical SMILES for 4-[[4-(carboxymethylcarbamoyl)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(=O)NCC(=O)O)c3ccccc3n2)CC1.
What is the InChIKey of 4-[[4-(carboxymethylcarbamoyl)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The InChIKey is CNOKVLRYWKKUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O9/c1-2-39-25(38)30-11-9-29(10-12-30)24(37)18(7-8-20(31)32)28-23(36)19-13-16(22(35)26-14-21(33)34)15-5-3-4-6-17(15)27-19/h3-6,13,18H,2,7-12,14H2,1H3,(H,26,35)(H,28,36)(H,31,32)(H,33,34).
What are the key properties of 4-[[4-(carboxymethylcarbamoyl)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
4-[[4-(carboxymethylcarbamoyl)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 543.53 g/mol, XLogP of 0.31, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(carboxymethylcarbamoyl)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 22184784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).