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

C32H34F3N3O9 — CID 91216155

IUPAC5-[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
SMILESCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C=Cc1ccc2c(c1)C(O)C(C(=O)O)(C(=O)O)O2)C(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H34F3N3O9/c1-30(2,3)24(27(42)38-15-5-6-21(38)26(41)37(4)19-11-9-18(10-12-19)32(33,34)35)36-23(39)14-8-17-7-13-22-20(16-17)25(40)31(47-22,28(43)44)29(45)46/h7-14,16,21,24-25,40H,5-6,15H2,1-4H3,(H,36,39)(H,43,44)(H,45,46)/t21-,24+,25?/m0/s1
InChIKeyWWJCKFYKFPLPBD-NFJZVGLOSA-N
MW661.63 g/mol
LogP3.24
Rot. Bonds8

About 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

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 (PubChem CID 91216155) has the molecular formula C32H34F3N3O9 and a molecular weight of 661.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID91216155
Molecular FormulaC32H34F3N3O9
Molecular Weight661.63 g/mol
Exact Mass661.22
IUPAC Name5-[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
SMILESCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C=Cc1ccc2c(c1)C(O)C(C(=O)O)(C(=O)O)O2)C(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H34F3N3O9/c1-30(2,3)24(27(42)38-15-5-6-21(38)26(41)37(4)19-11-9-18(10-12-19)32(33,34)35)36-23(39)14-8-17-7-13-22-20(16-17)25(40)31(47-22,28(43)44)29(45)46/h7-14,16,21,24-25,40H,5-6,15H2,1-4H3,(H,36,39)(H,43,44)(H,45,46)/t21-,24+,25?/m0/s1
InChIKeyWWJCKFYKFPLPBD-NFJZVGLOSA-N
XLogP3.24
TPSA173.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.63
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C=Cc1ccc2c(c1)C(O)C(C(=O)O)(C(=O)O)O2)C(C)(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is WWJCKFYKFPLPBD-NFJZVGLOSA-N. The full InChI is InChI=1S/C32H34F3N3O9/c1-30(2,3)24(27(42)38-15-5-6-21(38)26(41)37(4)19-11-9-18(10-12-19)32(33,34)35)36-23(39)14-8-17-7-13-22-20(16-17)25(40)31(47-22,28(43)44)29(45)46/h7-14,16,21,24-25,40H,5-6,15H2,1-4H3,(H,36,39)(H,43,44)(H,45,46)/t21-,24+,25?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 661.63 g/mol, XLogP of 3.24, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91216155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).