5-[(E)-3-[[(2S)-1-[(2S)-2-[(4-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-1,3-dihydroindole-2,2-dicarboxylic acid

C31H35ClN4O7 — CID 59997850

IUPAC5-[(E)-3-[[(2S)-1-[(2S)-2-[(4-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-1,3-dihydroindole-2,2-dicarboxylic acid
SMILESCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)/C=C/c1ccc2c(c1)CC(C(=O)O)(C(=O)O)N2)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C31H35ClN4O7/c1-30(2,3)25(27(39)36-15-5-6-23(36)26(38)35(4)21-11-9-20(32)10-12-21)33-24(37)14-8-18-7-13-22-19(16-18)17-31(34-22,28(40)41)29(42)43/h7-14,16,23,25,34H,5-6,15,17H2,1-4H3,(H,33,37)(H,40,41)(H,42,43)/b14-8+/t23-,25+/m0/s1
InChIKeyDWMDRLDZSZIDPH-RJZIKQFVSA-N
MW611.10 g/mol
LogP3.41
Rot. Bonds8

About 5-[(E)-3-[[(2S)-1-[(2S)-2-[(4-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-1,3-dihydroindole-2,2-dicarboxylic acid

5-[(E)-3-[[(2S)-1-[(2S)-2-[(4-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-1,3-dihydroindole-2,2-dicarboxylic acid (PubChem CID 59997850) has the molecular formula C31H35ClN4O7 and a molecular weight of 611.10 g/mol. Its IUPAC name is 5-[(E)-3-[[(2S)-1-[(2S)-2-[(4-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-1,3-dihydroindole-2,2-dicarboxylic acid.

Molecular Properties

Compound Name5-[(E)-3-[[(2S)-1-[(2S)-2-[(4-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-1,3-dihydroindole-2,2-dicarboxylic acid
PubChem CID59997850
Molecular FormulaC31H35ClN4O7
Molecular Weight611.10 g/mol
Exact Mass610.22
IUPAC Name5-[(E)-3-[[(2S)-1-[(2S)-2-[(4-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-1,3-dihydroindole-2,2-dicarboxylic acid
SMILESCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)/C=C/c1ccc2c(c1)CC(C(=O)O)(C(=O)O)N2)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C31H35ClN4O7/c1-30(2,3)25(27(39)36-15-5-6-23(36)26(38)35(4)21-11-9-20(32)10-12-21)33-24(37)14-8-18-7-13-22-19(16-18)17-31(34-22,28(40)41)29(42)43/h7-14,16,23,25,34H,5-6,15,17H2,1-4H3,(H,33,37)(H,40,41)(H,42,43)/b14-8+/t23-,25+/m0/s1
InChIKeyDWMDRLDZSZIDPH-RJZIKQFVSA-N
XLogP3.41
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.10
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[3-[[(2S)-1-[(2S)-2-[(3-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-3-hydroxy-3H-1-benzofuran-2,2-dicarboxylic acid
CID 90748689
3-hydroxy-5-[3-[[(2S)-1-[(2S)-2-[(4-methoxyphenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-3H-1-benzofuran-2,2-dicarboxylic acid
CID 91253994
5-[3-[[(2S)-3,3-dimethyl-1-[(2S)-2-[methyl-[4-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-3-hydroxy-3H-1-benzofuran-2,2-dicarboxylic acid
CID 91216155
(E)-3-[4-[(E)-3-[[1-[2-(dibenzylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid
CID 22955979
[4-[3-[[1-[2-[(4-iodophenyl)-phenylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate
CID 172875009
5-[3-[[(2S)-1-[(2S)-2-[(4-iodophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-ynyl]-3H-1-benzofuran-2,2-dicarboxylic acid
CID 59997849
(2S)-1-[(2S)-2-amino-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide
CID 59997862
5-[3-[[3,3-dimethyl-1-[2-[methyl-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2-formyl-3H-1-benzofuran-2-carboxylic acid
CID 142140594
(2S)-1-[(2S)-2-(benzhydrylideneamino)-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide
CID 59997871
[[[4-[(E)-4-[[(2S)-3,3-dimethyl-1-[(2S)-2-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 127041127
(2S)-1-[(2S)-2-[(2-chloro-4-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
CID 68538731
(3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59730854

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-[[(2S)-1-[(2S)-2-[(4-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-1,3-dihydroindole-2,2-dicarboxylic acid?
The IUPAC name of 5-[(E)-3-[[(2S)-1-[(2S)-2-[(4-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-1,3-dihydroindole-2,2-dicarboxylic acid (CID 59997850) is 5-[(E)-3-[[(2S)-1-[(2S)-2-[(4-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-1,3-dihydroindole-2,2-dicarboxylic acid.
What is the SMILES notation for 5-[(E)-3-[[(2S)-1-[(2S)-2-[(4-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-1,3-dihydroindole-2,2-dicarboxylic acid?
The canonical SMILES for 5-[(E)-3-[[(2S)-1-[(2S)-2-[(4-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-1,3-dihydroindole-2,2-dicarboxylic acid is CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)/C=C/c1ccc2c(c1)CC(C(=O)O)(C(=O)O)N2)C(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of 5-[(E)-3-[[(2S)-1-[(2S)-2-[(4-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-1,3-dihydroindole-2,2-dicarboxylic acid?
The InChIKey is DWMDRLDZSZIDPH-RJZIKQFVSA-N. The full InChI is InChI=1S/C31H35ClN4O7/c1-30(2,3)25(27(39)36-15-5-6-23(36)26(38)35(4)21-11-9-20(32)10-12-21)33-24(37)14-8-18-7-13-22-19(16-18)17-31(34-22,28(40)41)29(42)43/h7-14,16,23,25,34H,5-6,15,17H2,1-4H3,(H,33,37)(H,40,41)(H,42,43)/b14-8+/t23-,25+/m0/s1.
What are the key properties of 5-[(E)-3-[[(2S)-1-[(2S)-2-[(4-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-1,3-dihydroindole-2,2-dicarboxylic acid?
5-[(E)-3-[[(2S)-1-[(2S)-2-[(4-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-1,3-dihydroindole-2,2-dicarboxylic acid has a molecular weight of 611.10 g/mol, XLogP of 3.41, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-[[(2S)-1-[(2S)-2-[(4-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-1,3-dihydroindole-2,2-dicarboxylic acid is sourced from PubChem (CID 59997850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).