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

C38H64N6O7S — CID 149499288

About (2S,3R)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[(2S)-2-[[1-[(1S)-1-[cyclopropyl(methyl)sulfamoyl]ethyl]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-[(1S)-1-[cyclopropyl(methyl)sulfamoyl]ethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 149499288) has the molecular formula C38H64N6O7S and a molecular weight of 749.03 g/mol. Its IUPAC name is (2S,3R)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[(2S)-2-[[1-[(1S)-1-[cyclopropyl(methyl)sulfamoyl]ethyl]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-[(1S)-1-[cyclopropyl(methyl)sulfamoyl]ethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 149499288
• Molecular Formula: C38H64N6O7S
• Molecular Weight: 749.03 g/mol
• Exact Mass: 748.46
• IUPAC Name: (2S,3R)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[(2S)-2-[[1-[(1S)-1-[cyclopropyl(methyl)sulfamoyl]ethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)NC2([C@H](C)S(=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/C38H64N6O7S/c1-23(2)28-19-22-44(30(28)33(46)40-29(18-13-25-11-12-25)31(45)34(47)39-26-14-15-26)35(48)32(37(4,5)6)41-36(49)42-38(20-9-8-10-21-38)24(3)52(50,51)43(7)27-16-17-27/h23-30,32H,8-22H2,1-7H3,(H,39,47)(H,40,46)(H2,41,42,49)/t24-,28+,29-,30-,32+/m0/s1
• InChIKey: ZGRDHJOLEHBSRY-RRSJULPQSA-N
• XLogP: 3.61
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.03
LogP ≤ 5	3.61
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-[(1S)-1-[cyclopropyl(methyl)sulfamoyl]ethyl]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-[(1S)-1-[cyclopropyl(methyl)sulfamoyl]ethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 149499288) is (2S,3R)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[(2S)-2-[[1-[(1S)-1-[cyclopropyl(methyl)sulfamoyl]ethyl]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-[(1S)-1-[cyclopropyl(methyl)sulfamoyl]ethyl]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-[(1S)-1-[cyclopropyl(methyl)sulfamoyl]ethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is CC(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)NC2([C@H](C)S(=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-[(1S)-1-[cyclopropyl(methyl)sulfamoyl]ethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is ZGRDHJOLEHBSRY-RRSJULPQSA-N. The full InChI is InChI=1S/C38H64N6O7S/c1-23(2)28-19-22-44(30(28)33(46)40-29(18-13-25-11-12-25)31(45)34(47)39-26-14-15-26)35(48)32(37(4,5)6)41-36(49)42-38(20-9-8-10-21-38)24(3)52(50,51)43(7)27-16-17-27/h23-30,32H,8-22H2,1-7H3,(H,39,47)(H,40,46)(H2,41,42,49)/t24-,28+,29-,30-,32+/m0/s1.

What are the key properties of (2S,3R)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[(2S)-2-[[1-[(1S)-1-[cyclopropyl(methyl)sulfamoyl]ethyl]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-[(1S)-1-[cyclopropyl(methyl)sulfamoyl]ethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 749.03 g/mol, XLogP of 3.61, 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-[(1S)-1-[cyclopropyl(methyl)sulfamoyl]ethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 149499288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).