(3R)-1-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-propyldecane-1,4,5-trione

C33H39Cl2NO6S — CID 160832479

About (3R)-1-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-propyldecane-1,4,5-trione

(3R)-1-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-propyldecane-1,4,5-trione (PubChem CID 160832479) has the molecular formula C33H39Cl2NO6S and a molecular weight of 648.65 g/mol. Its IUPAC name is (3R)-1-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-propyldecane-1,4,5-trione.

Molecular Properties

• Compound Name: (3R)-1-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-propyldecane-1,4,5-trione
• PubChem CID: 160832479
• Molecular Formula: C33H39Cl2NO6S
• Molecular Weight: 648.65 g/mol
• Exact Mass: 647.19
• IUPAC Name: (3R)-1-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-propyldecane-1,4,5-trione
• SMILES: CCCCCC(=O)C(=O)[C@H](CCC)CC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C33H39Cl2NO6S/c1-3-5-6-11-28(37)31(39)22(9-4-2)19-29(38)27-20-25(43(41,42)30-12-8-7-10-26(30)35)21-36(27)32(40)33(17-18-33)23-13-15-24(34)16-14-23/h7-8,10,12-16,22,25,27H,3-6,9,11,17-21H2,1-2H3/t22-,25-,27+/m1/s1
• InChIKey: SGYZNVQTHVNNQI-JBBQQGGESA-N
• XLogP: 6.56
• TPSA: 105.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.65
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-propyldecane-1,4,5-trione?

The IUPAC name of (3R)-1-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-propyldecane-1,4,5-trione (CID 160832479) is (3R)-1-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-propyldecane-1,4,5-trione.

What is the SMILES notation for (3R)-1-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-propyldecane-1,4,5-trione?

The canonical SMILES for (3R)-1-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-propyldecane-1,4,5-trione is CCCCCC(=O)C(=O)[C@H](CCC)CC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1.

What is the InChIKey of (3R)-1-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-propyldecane-1,4,5-trione?

The InChIKey is SGYZNVQTHVNNQI-JBBQQGGESA-N. The full InChI is InChI=1S/C33H39Cl2NO6S/c1-3-5-6-11-28(37)31(39)22(9-4-2)19-29(38)27-20-25(43(41,42)30-12-8-7-10-26(30)35)21-36(27)32(40)33(17-18-33)23-13-15-24(34)16-14-23/h7-8,10,12-16,22,25,27H,3-6,9,11,17-21H2,1-2H3/t22-,25-,27+/m1/s1.

What are the key properties of (3R)-1-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-propyldecane-1,4,5-trione?

(3R)-1-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-propyldecane-1,4,5-trione has a molecular weight of 648.65 g/mol, XLogP of 6.56, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-propyldecane-1,4,5-trione is sourced from PubChem (CID 160832479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).