(2S,3R)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[1-[[cyclopropyl(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C36H60N6O7S — CID 163699404

About (2S,3R)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[1-[[cyclopropyl(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[1-[[cyclopropyl(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 163699404) has the molecular formula C36H60N6O7S and a molecular weight of 720.98 g/mol. Its IUPAC name is (2S,3R)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[1-[[cyclopropyl(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[1-[[cyclopropyl(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 163699404
• Molecular Formula: C36H60N6O7S
• Molecular Weight: 720.98 g/mol
• Exact Mass: 720.42
• IUPAC Name: (2S,3R)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[1-[[cyclopropyl(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)NC2(CS(=O)(=O)N(C)C3CC3)CCCCC2)C(C)(C)C)[C@@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C36H60N6O7S/c1-22(2)26-16-19-42(28(26)31(44)38-27(20-23-10-11-23)29(43)32(45)37-24-12-13-24)33(46)30(35(3,4)5)39-34(47)40-36(17-8-7-9-18-36)21-50(48,49)41(6)25-14-15-25/h22-28,30H,7-21H2,1-6H3,(H,37,45)(H,38,44)(H2,39,40,47)/t26-,27+,28+,30-/m1/s1
• InChIKey: JZRNZHFAJKTVPI-GPRIDDLASA-N
• XLogP: 2.83
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	720.98
LogP ≤ 5	2.83
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,3R)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[1-[[cyclopropyl(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[1-[[cyclopropyl(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 163699404) is (2S,3R)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[1-[[cyclopropyl(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[1-[[cyclopropyl(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[1-[[cyclopropyl(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is CC(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)NC2(CS(=O)(=O)N(C)C3CC3)CCCCC2)C(C)(C)C)[C@@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(=O)NC1CC1.

What is the InChIKey of (2S,3R)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[1-[[cyclopropyl(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is JZRNZHFAJKTVPI-GPRIDDLASA-N. The full InChI is InChI=1S/C36H60N6O7S/c1-22(2)26-16-19-42(28(26)31(44)38-27(20-23-10-11-23)29(43)32(45)37-24-12-13-24)33(46)30(35(3,4)5)39-34(47)40-36(17-8-7-9-18-36)21-50(48,49)41(6)25-14-15-25/h22-28,30H,7-21H2,1-6H3,(H,37,45)(H,38,44)(H2,39,40,47)/t26-,27+,28+,30-/m1/s1.

What are the key properties of (2S,3R)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[1-[[cyclopropyl(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[1-[[cyclopropyl(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 720.98 g/mol, XLogP of 2.83, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[1-[[cyclopropyl(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163699404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).