(2S,3R)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[(2S)-2-[[1-[[cyclopropyl(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C37H62N6O7S — CID 147528081

About (2S,3R)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[(2S)-2-[[1-[[cyclopropyl(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[(2S)-2-[[1-[[cyclopropyl(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 147528081) has the molecular formula C37H62N6O7S and a molecular weight of 735.01 g/mol. Its IUPAC name is (2S,3R)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-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-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[(2S)-2-[[1-[[cyclopropyl(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 147528081
• Molecular Formula: C37H62N6O7S
• Molecular Weight: 735.01 g/mol
• Exact Mass: 734.44
• IUPAC Name: (2S,3R)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-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](CCC1CC1)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C37H62N6O7S/c1-23(2)27-18-21-43(29(27)32(45)39-28(17-12-24-10-11-24)30(44)33(46)38-25-13-14-25)34(47)31(36(3,4)5)40-35(48)41-37(19-8-7-9-20-37)22-51(49,50)42(6)26-15-16-26/h23-29,31H,7-22H2,1-6H3,(H,38,46)(H,39,45)(H2,40,41,48)/t27-,28+,29+,31-/m1/s1
• InChIKey: FMMGCCDQYRTZRJ-HCEBPPTQSA-N
• XLogP: 3.22
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	735.01
LogP ≤ 5	3.22
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-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-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-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[(2S)-2-[[1-[[cyclopropyl(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 147528081) is (2S,3R)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-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-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-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-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-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](CCC1CC1)C(=O)C(=O)NC1CC1.

What is the InChIKey of (2S,3R)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[(2S)-2-[[1-[[cyclopropyl(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is FMMGCCDQYRTZRJ-HCEBPPTQSA-N. The full InChI is InChI=1S/C37H62N6O7S/c1-23(2)27-18-21-43(29(27)32(45)39-28(17-12-24-10-11-24)30(44)33(46)38-25-13-14-25)34(47)31(36(3,4)5)40-35(48)41-37(19-8-7-9-20-37)22-51(49,50)42(6)26-15-16-26/h23-29,31H,7-22H2,1-6H3,(H,38,46)(H,39,45)(H2,40,41,48)/t27-,28+,29+,31-/m1/s1.

What are the key properties of (2S,3R)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[(2S)-2-[[1-[[cyclopropyl(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-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 735.01 g/mol, XLogP of 3.22, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-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 147528081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).