4-(4-ethoxycarbonylpiperazin-1-yl)-3-[[7-methyl-4-[(2S)-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-4-oxobutanoic acid

C33H44N6O9 — CID 68601776

IUPAC4-(4-ethoxycarbonylpiperazin-1-yl)-3-[[7-methyl-4-[(2S)-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CC(=O)O)NC(=O)c2cc(O[C@@H](C)C(=O)N3CCCC3C(=O)NC(C)C)c3ccc(C)cc3n2)CC1
InChIInChI=1S/C33H44N6O9/c1-6-47-33(46)38-14-12-37(13-15-38)32(45)25(18-28(40)41)36-29(42)24-17-27(22-10-9-20(4)16-23(22)35-24)48-21(5)31(44)39-11-7-8-26(39)30(43)34-19(2)3/h9-10,16-17,19,21,25-26H,6-8,11-15,18H2,1-5H3,(H,34,43)(H,36,42)(H,40,41)/t21-,25?,26?/m0/s1
InChIKeyHTGVCMSGEGDECC-PMWKKSSLSA-N
MW668.75 g/mol
LogP1.70
Rot. Bonds11

About 4-(4-ethoxycarbonylpiperazin-1-yl)-3-[[7-methyl-4-[(2S)-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-4-oxobutanoic acid

4-(4-ethoxycarbonylpiperazin-1-yl)-3-[[7-methyl-4-[(2S)-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 68601776) has the molecular formula C33H44N6O9 and a molecular weight of 668.75 g/mol. Its IUPAC name is 4-(4-ethoxycarbonylpiperazin-1-yl)-3-[[7-methyl-4-[(2S)-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-ethoxycarbonylpiperazin-1-yl)-3-[[7-methyl-4-[(2S)-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID68601776
Molecular FormulaC33H44N6O9
Molecular Weight668.75 g/mol
Exact Mass668.32
IUPAC Name4-(4-ethoxycarbonylpiperazin-1-yl)-3-[[7-methyl-4-[(2S)-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CC(=O)O)NC(=O)c2cc(O[C@@H](C)C(=O)N3CCCC3C(=O)NC(C)C)c3ccc(C)cc3n2)CC1
InChIInChI=1S/C33H44N6O9/c1-6-47-33(46)38-14-12-37(13-15-38)32(45)25(18-28(40)41)36-29(42)24-17-27(22-10-9-20(4)16-23(22)35-24)48-21(5)31(44)39-11-7-8-26(39)30(43)34-19(2)3/h9-10,16-17,19,21,25-26H,6-8,11-15,18H2,1-5H3,(H,34,43)(H,36,42)(H,40,41)/t21-,25?,26?/m0/s1
InChIKeyHTGVCMSGEGDECC-PMWKKSSLSA-N
XLogP1.70
TPSA187.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.75
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-(4-ethoxycarbonylpiperazin-1-yl)-3-[[7-methyl-4-[(2S)-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-4-oxobutanoic 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

ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate
CID 68599052
(3S)-3-[[4-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid
CID 68598944
ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 68601937
ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 68602994
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
butyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoyl]piperazine-1-carboxylate
CID 68597467
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
(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
4-[[4-[1-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68599801
ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(cyclopropylamino)-5-oxopentanoyl]piperazine-1-carboxylate
CID 68601522
ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(ethylamino)-5-oxopentanoyl]piperazine-1-carboxylate
CID 68602014

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxycarbonylpiperazin-1-yl)-3-[[7-methyl-4-[(2S)-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-(4-ethoxycarbonylpiperazin-1-yl)-3-[[7-methyl-4-[(2S)-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-4-oxobutanoic acid (CID 68601776) is 4-(4-ethoxycarbonylpiperazin-1-yl)-3-[[7-methyl-4-[(2S)-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-ethoxycarbonylpiperazin-1-yl)-3-[[7-methyl-4-[(2S)-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-(4-ethoxycarbonylpiperazin-1-yl)-3-[[7-methyl-4-[(2S)-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-4-oxobutanoic acid is CCOC(=O)N1CCN(C(=O)C(CC(=O)O)NC(=O)c2cc(O[C@@H](C)C(=O)N3CCCC3C(=O)NC(C)C)c3ccc(C)cc3n2)CC1.
What is the InChIKey of 4-(4-ethoxycarbonylpiperazin-1-yl)-3-[[7-methyl-4-[(2S)-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is HTGVCMSGEGDECC-PMWKKSSLSA-N. The full InChI is InChI=1S/C33H44N6O9/c1-6-47-33(46)38-14-12-37(13-15-38)32(45)25(18-28(40)41)36-29(42)24-17-27(22-10-9-20(4)16-23(22)35-24)48-21(5)31(44)39-11-7-8-26(39)30(43)34-19(2)3/h9-10,16-17,19,21,25-26H,6-8,11-15,18H2,1-5H3,(H,34,43)(H,36,42)(H,40,41)/t21-,25?,26?/m0/s1.
What are the key properties of 4-(4-ethoxycarbonylpiperazin-1-yl)-3-[[7-methyl-4-[(2S)-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-4-oxobutanoic acid?
4-(4-ethoxycarbonylpiperazin-1-yl)-3-[[7-methyl-4-[(2S)-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 668.75 g/mol, XLogP of 1.70, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxycarbonylpiperazin-1-yl)-3-[[7-methyl-4-[(2S)-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 68601776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).