(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[methyl-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide

C33H53F3N6O7S — CID 71057794

About (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[methyl-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide

(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[methyl-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 71057794) has the molecular formula C33H53F3N6O7S and a molecular weight of 734.88 g/mol. Its IUPAC name is (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[methyl-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[methyl-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 71057794
• Molecular Formula: C33H53F3N6O7S
• Molecular Weight: 734.88 g/mol
• Exact Mass: 734.36
• IUPAC Name: (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[methyl-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide
• SMILES: CN(C(C)(C)C(F)(F)F)S(=O)(=O)CC1(NC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)C(=O)NC2CC2)C2(C)CCCCC2)CCCCC1
• InChI: InChI=1S/C33H53F3N6O7S/c1-30(2,33(34,35)36)41(4)50(48,49)21-32(17-9-6-10-18-32)40-29(47)39-25(31(3)15-7-5-8-16-31)28(46)42-19-11-12-23(42)26(44)37-20-24(43)27(45)38-22-13-14-22/h22-23,25H,5-21H2,1-4H3,(H,37,44)(H,38,45)(H2,39,40,47)/t23-,25+/m0/s1
• InChIKey: LIMWUTCJYJHPBF-UKILVPOCSA-N
• XLogP: 2.88
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.88
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[methyl-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[methyl-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide (CID 71057794) is (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[methyl-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[methyl-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[methyl-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide is CN(C(C)(C)C(F)(F)F)S(=O)(=O)CC1(NC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)C(=O)NC2CC2)C2(C)CCCCC2)CCCCC1.

What is the InChIKey of (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[methyl-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is LIMWUTCJYJHPBF-UKILVPOCSA-N. The full InChI is InChI=1S/C33H53F3N6O7S/c1-30(2,33(34,35)36)41(4)50(48,49)21-32(17-9-6-10-18-32)40-29(47)39-25(31(3)15-7-5-8-16-31)28(46)42-19-11-12-23(42)26(44)37-20-24(43)27(45)38-22-13-14-22/h22-23,25H,5-21H2,1-4H3,(H,37,44)(H,38,45)(H2,39,40,47)/t23-,25+/m0/s1.

What are the key properties of (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[methyl-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide?

(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[methyl-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 734.88 g/mol, XLogP of 2.88, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[methyl-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71057794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).