3-[[2-[2-[2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptan-1-yl]-2-oxoethyl]amino]-2-oxo-N-propylhexanamide

C35H61N5O7S — CID 163895601

About 3-[[2-[2-[2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptan-1-yl]-2-oxoethyl]amino]-2-oxo-N-propylhexanamide

3-[[2-[2-[2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptan-1-yl]-2-oxoethyl]amino]-2-oxo-N-propylhexanamide (PubChem CID 163895601) has the molecular formula C35H61N5O7S and a molecular weight of 695.97 g/mol. Its IUPAC name is 3-[[2-[2-[2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptan-1-yl]-2-oxoethyl]amino]-2-oxo-N-propylhexanamide.

Molecular Properties

• Compound Name: 3-[[2-[2-[2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptan-1-yl]-2-oxoethyl]amino]-2-oxo-N-propylhexanamide
• PubChem CID: 163895601
• Molecular Formula: C35H61N5O7S
• Molecular Weight: 695.97 g/mol
• Exact Mass: 695.43
• IUPAC Name: 3-[[2-[2-[2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptan-1-yl]-2-oxoethyl]amino]-2-oxo-N-propylhexanamide
• SMILES: CCCNC(=O)C(=O)C(CCC)NCC(=O)C12CC(CN1C(=O)C(NC(=O)NC1(CS(=O)(=O)CC)CCCCC1)C(C)(C)C)C(C)(C)C2
• InChI: InChI=1S/C35H61N5O7S/c1-9-15-25(27(42)29(43)36-18-10-2)37-20-26(41)35-19-24(33(7,8)22-35)21-40(35)30(44)28(32(4,5)6)38-31(45)39-34(16-13-12-14-17-34)23-48(46,47)11-3/h24-25,28,37H,9-23H2,1-8H3,(H,36,43)(H2,38,39,45)
• InChIKey: QFHXSYIPIUMYQV-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.97
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptan-1-yl]-2-oxoethyl]amino]-2-oxo-N-propylhexanamide?

The IUPAC name of 3-[[2-[2-[2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptan-1-yl]-2-oxoethyl]amino]-2-oxo-N-propylhexanamide (CID 163895601) is 3-[[2-[2-[2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptan-1-yl]-2-oxoethyl]amino]-2-oxo-N-propylhexanamide.

What is the SMILES notation for 3-[[2-[2-[2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptan-1-yl]-2-oxoethyl]amino]-2-oxo-N-propylhexanamide?

The canonical SMILES for 3-[[2-[2-[2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptan-1-yl]-2-oxoethyl]amino]-2-oxo-N-propylhexanamide is CCCNC(=O)C(=O)C(CCC)NCC(=O)C12CC(CN1C(=O)C(NC(=O)NC1(CS(=O)(=O)CC)CCCCC1)C(C)(C)C)C(C)(C)C2.

What is the InChIKey of 3-[[2-[2-[2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptan-1-yl]-2-oxoethyl]amino]-2-oxo-N-propylhexanamide?

The InChIKey is QFHXSYIPIUMYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H61N5O7S/c1-9-15-25(27(42)29(43)36-18-10-2)37-20-26(41)35-19-24(33(7,8)22-35)21-40(35)30(44)28(32(4,5)6)38-31(45)39-34(16-13-12-14-17-34)23-48(46,47)11-3/h24-25,28,37H,9-23H2,1-8H3,(H,36,43)(H2,38,39,45).

What are the key properties of 3-[[2-[2-[2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptan-1-yl]-2-oxoethyl]amino]-2-oxo-N-propylhexanamide?

3-[[2-[2-[2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptan-1-yl]-2-oxoethyl]amino]-2-oxo-N-propylhexanamide has a molecular weight of 695.97 g/mol, XLogP of 3.28, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptan-1-yl]-2-oxoethyl]amino]-2-oxo-N-propylhexanamide is sourced from PubChem (CID 163895601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).