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

C28H33N5O9 — CID 68599161

IUPAC(2S)-1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(C(=O)N3CCC[C@H]3C(=O)O)c3ccccc3n2)CC1
InChIInChI=1S/C28H33N5O9/c1-2-42-28(41)32-14-12-31(13-15-32)26(38)20(9-10-23(34)35)30-24(36)21-16-18(17-6-3-4-7-19(17)29-21)25(37)33-11-5-8-22(33)27(39)40/h3-4,6-7,16,20,22H,2,5,8-15H2,1H3,(H,30,36)(H,34,35)(H,39,40)/t20?,22-/m0/s1
InChIKeyPDYOZJVUBUUSRS-IAXKEJLGSA-N
MW583.60 g/mol
LogP1.19
Rot. Bonds9

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

(2S)-1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 68599161) has the molecular formula C28H33N5O9 and a molecular weight of 583.60 g/mol. Its IUPAC name is (2S)-1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID68599161
Molecular FormulaC28H33N5O9
Molecular Weight583.60 g/mol
Exact Mass583.23
IUPAC Name(2S)-1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(C(=O)N3CCC[C@H]3C(=O)O)c3ccccc3n2)CC1
InChIInChI=1S/C28H33N5O9/c1-2-42-28(41)32-14-12-31(13-15-32)26(38)20(9-10-23(34)35)30-24(36)21-16-18(17-6-3-4-7-19(17)29-21)25(37)33-11-5-8-22(33)27(39)40/h3-4,6-7,16,20,22H,2,5,8-15H2,1H3,(H,30,36)(H,34,35)(H,39,40)/t20?,22-/m0/s1
InChIKeyPDYOZJVUBUUSRS-IAXKEJLGSA-N
XLogP1.19
TPSA186.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.60
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 68599162
1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-2-carboxylic acid
CID 68597184
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
(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
(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-(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
(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
4-[[4-[2-[2-(cyclopropylcarbamoyl)piperidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68597123
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid
CID 68598044
(4S)-4-[[4-[2-(2-butylpyrrolidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68599256

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]pyrrolidine-2-carboxylic acid (CID 68599161) is (2S)-1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]pyrrolidine-2-carboxylic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(C(=O)N3CCC[C@H]3C(=O)O)c3ccccc3n2)CC1.
What is the InChIKey of (2S)-1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PDYOZJVUBUUSRS-IAXKEJLGSA-N. The full InChI is InChI=1S/C28H33N5O9/c1-2-42-28(41)32-14-12-31(13-15-32)26(38)20(9-10-23(34)35)30-24(36)21-16-18(17-6-3-4-7-19(17)29-21)25(37)33-11-5-8-22(33)27(39)40/h3-4,6-7,16,20,22H,2,5,8-15H2,1H3,(H,30,36)(H,34,35)(H,39,40)/t20?,22-/m0/s1.
What are the key properties of (2S)-1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 583.60 g/mol, XLogP of 1.19, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinoline-4-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68599161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).