(3S)-N-benzyl-3-[[2-[(2R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]acetyl]amino]-2-oxohexanamide

C35H37Cl2N3O6S — CID 153157732

About (3S)-N-benzyl-3-[[2-[(2R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]acetyl]amino]-2-oxohexanamide

(3S)-N-benzyl-3-[[2-[(2R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]acetyl]amino]-2-oxohexanamide (PubChem CID 153157732) has the molecular formula C35H37Cl2N3O6S and a molecular weight of 698.67 g/mol. Its IUPAC name is (3S)-N-benzyl-3-[[2-[(2R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]acetyl]amino]-2-oxohexanamide.

Molecular Properties

• Compound Name: (3S)-N-benzyl-3-[[2-[(2R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]acetyl]amino]-2-oxohexanamide
• PubChem CID: 153157732
• Molecular Formula: C35H37Cl2N3O6S
• Molecular Weight: 698.67 g/mol
• Exact Mass: 697.18
• IUPAC Name: (3S)-N-benzyl-3-[[2-[(2R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]acetyl]amino]-2-oxohexanamide
• SMILES: CCC[C@H](NC(=O)C[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NCc1ccccc1
• InChI: InChI=1S/C35H37Cl2N3O6S/c1-2-8-29(32(42)33(43)38-21-23-9-4-3-5-10-23)39-31(41)20-26-19-27(47(45,46)30-12-7-6-11-28(30)37)22-40(26)34(44)35(17-18-35)24-13-15-25(36)16-14-24/h3-7,9-16,26-27,29H,2,8,17-22H2,1H3,(H,38,43)(H,39,41)/t26-,27+,29-/m0/s1
• InChIKey: WBSVGOMZWYGXCF-GKRYNVPLSA-N
• XLogP: 5.03
• TPSA: 129.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.67
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-3-[[2-[(2R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]acetyl]amino]-2-oxohexanamide?

The IUPAC name of (3S)-N-benzyl-3-[[2-[(2R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]acetyl]amino]-2-oxohexanamide (CID 153157732) is (3S)-N-benzyl-3-[[2-[(2R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]acetyl]amino]-2-oxohexanamide.

What is the SMILES notation for (3S)-N-benzyl-3-[[2-[(2R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]acetyl]amino]-2-oxohexanamide?

The canonical SMILES for (3S)-N-benzyl-3-[[2-[(2R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]acetyl]amino]-2-oxohexanamide is CCC[C@H](NC(=O)C[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NCc1ccccc1.

What is the InChIKey of (3S)-N-benzyl-3-[[2-[(2R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]acetyl]amino]-2-oxohexanamide?

The InChIKey is WBSVGOMZWYGXCF-GKRYNVPLSA-N. The full InChI is InChI=1S/C35H37Cl2N3O6S/c1-2-8-29(32(42)33(43)38-21-23-9-4-3-5-10-23)39-31(41)20-26-19-27(47(45,46)30-12-7-6-11-28(30)37)22-40(26)34(44)35(17-18-35)24-13-15-25(36)16-14-24/h3-7,9-16,26-27,29H,2,8,17-22H2,1H3,(H,38,43)(H,39,41)/t26-,27+,29-/m0/s1.

What are the key properties of (3S)-N-benzyl-3-[[2-[(2R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]acetyl]amino]-2-oxohexanamide?

(3S)-N-benzyl-3-[[2-[(2R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]acetyl]amino]-2-oxohexanamide has a molecular weight of 698.67 g/mol, XLogP of 5.03, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-benzyl-3-[[2-[(2R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]acetyl]amino]-2-oxohexanamide is sourced from PubChem (CID 153157732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).