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

C32H37N3O10 — CID 91253994

IUPAC3-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
SMILESCOc1ccc(N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)C=Cc2ccc3c(c2)C(O)C(C(=O)O)(C(=O)O)O3)C(C)(C)C)cc1
InChIInChI=1S/C32H37N3O10/c1-31(2,3)25(28(39)35-16-6-7-22(35)27(38)34(4)19-10-12-20(44-5)13-11-19)33-24(36)15-9-18-8-14-23-21(17-18)26(37)32(45-23,29(40)41)30(42)43/h8-15,17,22,25-26,37H,6-7,16H2,1-5H3,(H,33,36)(H,40,41)(H,42,43)/t22-,25+,26?/m0/s1
InChIKeyLNVLJBAWVJUFFQ-OTRRWNHKSA-N
MW623.66 g/mol
LogP2.23
Rot. Bonds9

About 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

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 (PubChem CID 91253994) has the molecular formula C32H37N3O10 and a molecular weight of 623.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID91253994
Molecular FormulaC32H37N3O10
Molecular Weight623.66 g/mol
Exact Mass623.25
IUPAC Name3-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
SMILESCOc1ccc(N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)C=Cc2ccc3c(c2)C(O)C(C(=O)O)(C(=O)O)O3)C(C)(C)C)cc1
InChIInChI=1S/C32H37N3O10/c1-31(2,3)25(28(39)35-16-6-7-22(35)27(38)34(4)19-10-12-20(44-5)13-11-19)33-24(36)15-9-18-8-14-23-21(17-18)26(37)32(45-23,29(40)41)30(42)43/h8-15,17,22,25-26,37H,6-7,16H2,1-5H3,(H,33,36)(H,40,41)(H,42,43)/t22-,25+,26?/m0/s1
InChIKeyLNVLJBAWVJUFFQ-OTRRWNHKSA-N
XLogP2.23
TPSA183.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.66
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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)-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
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
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
[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
(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
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
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
(3S)-3-[[1-[(2S)-2-[(4-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043828
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 24691683
(E)-N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 55943474
[[[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
(E)-3-(4-methoxyphenyl)-N-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]prop-2-enamide
CID 18161234

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)C=Cc2ccc3c(c2)C(O)C(C(=O)O)(C(=O)O)O3)C(C)(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is LNVLJBAWVJUFFQ-OTRRWNHKSA-N. The full InChI is InChI=1S/C32H37N3O10/c1-31(2,3)25(28(39)35-16-6-7-22(35)27(38)34(4)19-10-12-20(44-5)13-11-19)33-24(36)15-9-18-8-14-23-21(17-18)26(37)32(45-23,29(40)41)30(42)43/h8-15,17,22,25-26,37H,6-7,16H2,1-5H3,(H,33,36)(H,40,41)(H,42,43)/t22-,25+,26?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 623.66 g/mol, XLogP of 2.23, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91253994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).