(3S,4R)-1-benzyl-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide

C31H34N4O4S — CID 24880738

IUPAC(3S,4R)-1-benzyl-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1)C(=O)NS(=O)(=O)c1ccccc1NC
InChIInChI=1S/C31H34N4O4S/c1-3-24-18-31(24,30(37)34-40(38,39)28-17-11-10-16-27(28)32-2)33-29(36)26-21-35(19-22-12-6-4-7-13-22)20-25(26)23-14-8-5-9-15-23/h3-17,24-26,32H,1,18-21H2,2H3,(H,33,36)(H,34,37)/t24-,25+,26-,31-/m1/s1
InChIKeyDHMZHARXGJSBHS-FVCFNFBRSA-N
MW558.70 g/mol
LogP3.51
Rot. Bonds10

About (3S,4R)-1-benzyl-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide

(3S,4R)-1-benzyl-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide (PubChem CID 24880738) has the molecular formula C31H34N4O4S and a molecular weight of 558.70 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide
PubChem CID24880738
Molecular FormulaC31H34N4O4S
Molecular Weight558.70 g/mol
Exact Mass558.23
IUPAC Name(3S,4R)-1-benzyl-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1)C(=O)NS(=O)(=O)c1ccccc1NC
InChIInChI=1S/C31H34N4O4S/c1-3-24-18-31(24,30(37)34-40(38,39)28-17-11-10-16-27(28)32-2)33-29(36)26-21-35(19-22-12-6-4-7-13-22)20-25(26)23-14-8-5-9-15-23/h3-17,24-26,32H,1,18-21H2,2H3,(H,33,36)(H,34,37)/t24-,25+,26-,31-/m1/s1
InChIKeyDHMZHARXGJSBHS-FVCFNFBRSA-N
XLogP3.51
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.70
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-1-benzyl-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide (CID 24880738) is (3S,4R)-1-benzyl-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-1-benzyl-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-1-benzyl-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1)C(=O)NS(=O)(=O)c1ccccc1NC.
What is the InChIKey of (3S,4R)-1-benzyl-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is DHMZHARXGJSBHS-FVCFNFBRSA-N. The full InChI is InChI=1S/C31H34N4O4S/c1-3-24-18-31(24,30(37)34-40(38,39)28-17-11-10-16-27(28)32-2)33-29(36)26-21-35(19-22-12-6-4-7-13-22)20-25(26)23-14-8-5-9-15-23/h3-17,24-26,32H,1,18-21H2,2H3,(H,33,36)(H,34,37)/t24-,25+,26-,31-/m1/s1.
What are the key properties of (3S,4R)-1-benzyl-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide?
(3S,4R)-1-benzyl-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 558.70 g/mol, XLogP of 3.51, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 24880738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).