(3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide

C37H37N3O5S — CID 59665697

About (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide

(3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 59665697) has the molecular formula C37H37N3O5S and a molecular weight of 635.79 g/mol. Its IUPAC name is (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
• PubChem CID: 59665697
• Molecular Formula: C37H37N3O5S
• Molecular Weight: 635.79 g/mol
• Exact Mass: 635.25
• IUPAC Name: (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@H]1CCN(Cc2cccc(-c3ccccc3)c2)C1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
• InChI: InChI=1S/C37H37N3O5S/c1-2-32-23-37(32,36(42)39-46(43,44)34-18-10-17-33(22-34)45-26-27-11-5-3-6-12-27)38-35(41)31-19-20-40(25-31)24-28-13-9-16-30(21-28)29-14-7-4-8-15-29/h2-18,21-22,31-32H,1,19-20,23-26H2,(H,38,41)(H,39,42)/t31-,32+,37+/m0/s1
• InChIKey: SOWJDRPCBJIWKS-FNLMIIKUSA-N
• XLogP: 5.32
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.79
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide (CID 59665697) is (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@H]1CCN(Cc2cccc(-c3ccccc3)c2)C1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1.

What is the InChIKey of (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide?

The InChIKey is SOWJDRPCBJIWKS-FNLMIIKUSA-N. The full InChI is InChI=1S/C37H37N3O5S/c1-2-32-23-37(32,36(42)39-46(43,44)34-18-10-17-33(22-34)45-26-27-11-5-3-6-12-27)38-35(41)31-19-20-40(25-31)24-28-13-9-16-30(21-28)29-14-7-4-8-15-29/h2-18,21-22,31-32H,1,19-20,23-26H2,(H,38,41)(H,39,42)/t31-,32+,37+/m0/s1.

What are the key properties of (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide?

(3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 635.79 g/mol, XLogP of 5.32, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 59665697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).