(2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-2-methylpyrrolidine-2-carboxylic acid

C31H39N5O10 — CID 68597825

IUPAC(2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@@]3(C)C(=O)O)c3ccc(C)cc3n2)CC1
InChIInChI=1S/C31H39N5O10/c1-4-45-30(44)35-14-12-34(13-15-35)28(41)21(8-9-26(38)39)33-27(40)23-17-24(20-7-6-19(2)16-22(20)32-23)46-18-25(37)36-11-5-10-31(36,3)29(42)43/h6-7,16-17,21H,4-5,8-15,18H2,1-3H3,(H,33,40)(H,38,39)(H,42,43)/t21-,31-/m0/s1
InChIKeyFNMXUQVWROVEHU-BGOLNKOXSA-N
MW641.68 g/mol
LogP1.65
Rot. Bonds11

About (2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-2-methylpyrrolidine-2-carboxylic acid

(2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 68597825) has the molecular formula C31H39N5O10 and a molecular weight of 641.68 g/mol. Its IUPAC name is (2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-2-methylpyrrolidine-2-carboxylic acid
PubChem CID68597825
Molecular FormulaC31H39N5O10
Molecular Weight641.68 g/mol
Exact Mass641.27
IUPAC Name(2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@@]3(C)C(=O)O)c3ccc(C)cc3n2)CC1
InChIInChI=1S/C31H39N5O10/c1-4-45-30(44)35-14-12-34(13-15-35)28(41)21(8-9-26(38)39)33-27(40)23-17-24(20-7-6-19(2)16-22(20)32-23)46-18-25(37)36-11-5-10-31(36,3)29(42)43/h6-7,16-17,21H,4-5,8-15,18H2,1-3H3,(H,33,40)(H,38,39)(H,42,43)/t21-,31-/m0/s1
InChIKeyFNMXUQVWROVEHU-BGOLNKOXSA-N
XLogP1.65
TPSA195.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.68
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-2-methylpyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 25175046
(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
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68600277
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68601037
4-[[4-[2-[2-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68600825
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68602029
ethyl 4-[5-ethoxy-2-[[7-methyl-4-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate
CID 68601064
4-[[4-[2-[4-(cyclopropylcarbamoyl)piperidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68602804
4-[[4-[2-[2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68601640
4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68597886
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68599310

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-2-methylpyrrolidine-2-carboxylic acid (CID 68597825) is (2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-2-methylpyrrolidine-2-carboxylic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@@]3(C)C(=O)O)c3ccc(C)cc3n2)CC1.
What is the InChIKey of (2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is FNMXUQVWROVEHU-BGOLNKOXSA-N. The full InChI is InChI=1S/C31H39N5O10/c1-4-45-30(44)35-14-12-34(13-15-35)28(41)21(8-9-26(38)39)33-27(40)23-17-24(20-7-6-19(2)16-22(20)32-23)46-18-25(37)36-11-5-10-31(36,3)29(42)43/h6-7,16-17,21H,4-5,8-15,18H2,1-3H3,(H,33,40)(H,38,39)(H,42,43)/t21-,31-/m0/s1.
What are the key properties of (2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-2-methylpyrrolidine-2-carboxylic acid?
(2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 641.68 g/mol, XLogP of 1.65, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68597825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).