(2S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[1-[(1R)-1-methylsulfonylethyl]cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide

C32H53N5O7S — CID 71057653

About (2S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[1-[(1R)-1-methylsulfonylethyl]cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[1-[(1R)-1-methylsulfonylethyl]cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 71057653) has the molecular formula C32H53N5O7S and a molecular weight of 651.87 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[1-[(1R)-1-methylsulfonylethyl]cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[1-[(1R)-1-methylsulfonylethyl]cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 71057653
• Molecular Formula: C32H53N5O7S
• Molecular Weight: 651.87 g/mol
• Exact Mass: 651.37
• IUPAC Name: (2S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[1-[(1R)-1-methylsulfonylethyl]cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
• SMILES: C[C@H](C1(NC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC2CC2)C(=O)C(=O)NC2CC2)C(C)(C)C)CCCCC1)S(C)(=O)=O
• InChI: InChI=1S/C32H53N5O7S/c1-20(45(5,43)44)32(17-7-6-8-18-32)36-30(42)35-26(31(2,3)4)29(41)37-19-9-10-24(37)27(39)34-23(16-13-21-11-12-21)25(38)28(40)33-22-14-15-22/h20-24,26H,6-19H2,1-5H3,(H,33,40)(H,34,39)(H2,35,36,42)/t20-,23+,24+,26-/m1/s1
• InChIKey: GLGKDLZFUCIYQQ-IQMDFIRISA-N
• XLogP: 2.35
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.87
LogP ≤ 5	2.35
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-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[1-[(1R)-1-methylsulfonylethyl]cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[1-[(1R)-1-methylsulfonylethyl]cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide (CID 71057653) is (2S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[1-[(1R)-1-methylsulfonylethyl]cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[1-[(1R)-1-methylsulfonylethyl]cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[1-[(1R)-1-methylsulfonylethyl]cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide is C[C@H](C1(NC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC2CC2)C(=O)C(=O)NC2CC2)C(C)(C)C)CCCCC1)S(C)(=O)=O.

What is the InChIKey of (2S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[1-[(1R)-1-methylsulfonylethyl]cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is GLGKDLZFUCIYQQ-IQMDFIRISA-N. The full InChI is InChI=1S/C32H53N5O7S/c1-20(45(5,43)44)32(17-7-6-8-18-32)36-30(42)35-26(31(2,3)4)29(41)37-19-9-10-24(37)27(39)34-23(16-13-21-11-12-21)25(38)28(40)33-22-14-15-22/h20-24,26H,6-19H2,1-5H3,(H,33,40)(H,34,39)(H2,35,36,42)/t20-,23+,24+,26-/m1/s1.

What are the key properties of (2S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[1-[(1R)-1-methylsulfonylethyl]cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[1-[(1R)-1-methylsulfonylethyl]cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 651.87 g/mol, XLogP of 2.35, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[1-[(1R)-1-methylsulfonylethyl]cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71057653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).