(2S,4S)-1-[3-cyclohexyl-2-(3,4-dichlorobenzoyl)iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyl-1,1-dioxothian-4-yl)pyrrolidine-2-carboxamide

C33H41Cl2N7O8S — CID 146206367

About (2S,4S)-1-[3-cyclohexyl-2-(3,4-dichlorobenzoyl)iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyl-1,1-dioxothian-4-yl)pyrrolidine-2-carboxamide

(2S,4S)-1-[3-cyclohexyl-2-(3,4-dichlorobenzoyl)iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyl-1,1-dioxothian-4-yl)pyrrolidine-2-carboxamide (PubChem CID 146206367) has the molecular formula C33H41Cl2N7O8S and a molecular weight of 766.70 g/mol. Its IUPAC name is (2S,4S)-1-[3-cyclohexyl-2-(3,4-dichlorobenzoyl)iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyl-1,1-dioxothian-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[3-cyclohexyl-2-(3,4-dichlorobenzoyl)iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyl-1,1-dioxothian-4-yl)pyrrolidine-2-carboxamide
• PubChem CID: 146206367
• Molecular Formula: C33H41Cl2N7O8S
• Molecular Weight: 766.70 g/mol
• Exact Mass: 765.21
• IUPAC Name: (2S,4S)-1-[3-cyclohexyl-2-(3,4-dichlorobenzoyl)iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyl-1,1-dioxothian-4-yl)pyrrolidine-2-carboxamide
• SMILES: CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCS(=O)(=O)CC2)N(C(=O)/C(CC2CCCCC2)=N\C(=O)c2ccc(Cl)c(Cl)c2)C1
• InChI: InChI=1S/C33H41Cl2N7O8S/c1-32(2,48)26-17-37-40-42(26)21-16-25(30(46)39-33(27(43)28(36)44)10-12-51(49,50)13-11-33)41(18-21)31(47)24(14-19-6-4-3-5-7-19)38-29(45)20-8-9-22(34)23(35)15-20/h8-9,15,17,19,21,25,48H,3-7,10-14,16,18H2,1-2H3,(H2,36,44)(H,39,46)/b38-24-/t21-,25-/m0/s1
• InChIKey: BUWPDRHRGOSLCO-JNLRACJHSA-N
• XLogP: 2.32
• TPSA: 224.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.70
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[3-cyclohexyl-2-(3,4-dichlorobenzoyl)iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyl-1,1-dioxothian-4-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[3-cyclohexyl-2-(3,4-dichlorobenzoyl)iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyl-1,1-dioxothian-4-yl)pyrrolidine-2-carboxamide (CID 146206367) is (2S,4S)-1-[3-cyclohexyl-2-(3,4-dichlorobenzoyl)iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyl-1,1-dioxothian-4-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[3-cyclohexyl-2-(3,4-dichlorobenzoyl)iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyl-1,1-dioxothian-4-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[3-cyclohexyl-2-(3,4-dichlorobenzoyl)iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyl-1,1-dioxothian-4-yl)pyrrolidine-2-carboxamide is CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCS(=O)(=O)CC2)N(C(=O)/C(CC2CCCCC2)=N\C(=O)c2ccc(Cl)c(Cl)c2)C1.

What is the InChIKey of (2S,4S)-1-[3-cyclohexyl-2-(3,4-dichlorobenzoyl)iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyl-1,1-dioxothian-4-yl)pyrrolidine-2-carboxamide?

The InChIKey is BUWPDRHRGOSLCO-JNLRACJHSA-N. The full InChI is InChI=1S/C33H41Cl2N7O8S/c1-32(2,48)26-17-37-40-42(26)21-16-25(30(46)39-33(27(43)28(36)44)10-12-51(49,50)13-11-33)41(18-21)31(47)24(14-19-6-4-3-5-7-19)38-29(45)20-8-9-22(34)23(35)15-20/h8-9,15,17,19,21,25,48H,3-7,10-14,16,18H2,1-2H3,(H2,36,44)(H,39,46)/b38-24-/t21-,25-/m0/s1.

What are the key properties of (2S,4S)-1-[3-cyclohexyl-2-(3,4-dichlorobenzoyl)iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyl-1,1-dioxothian-4-yl)pyrrolidine-2-carboxamide?

(2S,4S)-1-[3-cyclohexyl-2-(3,4-dichlorobenzoyl)iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyl-1,1-dioxothian-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 766.70 g/mol, XLogP of 2.32, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[3-cyclohexyl-2-(3,4-dichlorobenzoyl)iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyl-1,1-dioxothian-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 146206367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).