1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-2-carboxylic acid

C27H31N5O9 — CID 68597184

IUPAC1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-2-carboxylic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(C(=O)N3CCC3C(=O)O)c3ccccc3n2)CC1
InChIInChI=1S/C27H31N5O9/c1-2-41-27(40)31-13-11-30(12-14-31)25(37)19(7-8-22(33)34)29-23(35)20-15-17(16-5-3-4-6-18(16)28-20)24(36)32-10-9-21(32)26(38)39/h3-6,15,19,21H,2,7-14H2,1H3,(H,29,35)(H,33,34)(H,38,39)
InChIKeyZBCURAZXUCSZMK-UHFFFAOYSA-N
MW569.57 g/mol
LogP0.80
Rot. Bonds9

About 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-2-carboxylic acid

1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-2-carboxylic acid (PubChem CID 68597184) has the molecular formula C27H31N5O9 and a molecular weight of 569.57 g/mol. Its IUPAC name is 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-2-carboxylic acid
PubChem CID68597184
Molecular FormulaC27H31N5O9
Molecular Weight569.57 g/mol
Exact Mass569.21
IUPAC Name1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-2-carboxylic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(C(=O)N3CCC3C(=O)O)c3ccccc3n2)CC1
InChIInChI=1S/C27H31N5O9/c1-2-41-27(40)31-13-11-30(12-14-31)25(37)19(7-8-22(33)34)29-23(35)20-15-17(16-5-3-4-6-18(16)28-20)24(36)32-10-9-21(32)26(38)39/h3-6,15,19,21H,2,7-14H2,1H3,(H,29,35)(H,33,34)(H,38,39)
InChIKeyZBCURAZXUCSZMK-UHFFFAOYSA-N
XLogP0.80
TPSA186.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.57
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-2-carboxylic acid with MolForge

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Related Compounds

(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
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(4-methoxycarbonylquinoline-2-carbonyl)amino]-5-oxopentanoic acid
CID 22184822
4-[[4-(carboxymethylcarbamoyl)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22184784
4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22017501
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
4-[[4-[(E)-2-carboxyethenyl]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22185097
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
(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
(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-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]pyrrolidine-2-carboxylic acid
CID 25175217
(2R)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]piperidine-2-carboxylic acid
CID 68600415

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-2-carboxylic acid (CID 68597184) is 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-2-carboxylic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(C(=O)N3CCC3C(=O)O)c3ccccc3n2)CC1.
What is the InChIKey of 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-2-carboxylic acid?
The InChIKey is ZBCURAZXUCSZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O9/c1-2-41-27(40)31-13-11-30(12-14-31)25(37)19(7-8-22(33)34)29-23(35)20-15-17(16-5-3-4-6-18(16)28-20)24(36)32-10-9-21(32)26(38)39/h3-6,15,19,21H,2,7-14H2,1H3,(H,29,35)(H,33,34)(H,38,39).
What are the key properties of 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-2-carboxylic acid?
1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-2-carboxylic acid has a molecular weight of 569.57 g/mol, XLogP of 0.80, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 68597184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).