3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-7,7-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide

C38H63N5O7S — CID 91323736

About 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-7,7-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide

3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-7,7-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide (PubChem CID 91323736) has the molecular formula C38H63N5O7S and a molecular weight of 734.02 g/mol. Its IUPAC name is 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-7,7-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-7,7-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide
• PubChem CID: 91323736
• Molecular Formula: C38H63N5O7S
• Molecular Weight: 734.02 g/mol
• Exact Mass: 733.44
• IUPAC Name: 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-7,7-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide
• SMILES: CC(C)(C)C(NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(=O)N1CC2CC(C)(C)C2C1C(=O)NC(CCC1CC1)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C38H63N5O7S/c1-35(2,3)30(41-34(48)42-38(18-10-9-11-19-38)22-51(49,50)36(4,5)6)33(47)43-21-24-20-37(7,8)27(24)28(43)31(45)40-26(17-14-23-12-13-23)29(44)32(46)39-25-15-16-25/h23-28,30H,9-22H2,1-8H3,(H,39,46)(H,40,45)(H2,41,42,48)
• InChIKey: YQYWGNDVTPGHFJ-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.02
LogP ≤ 5	4.01
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 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-7,7-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide?

The IUPAC name of 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-7,7-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide (CID 91323736) is 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-7,7-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide.

What is the SMILES notation for 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-7,7-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide?

The canonical SMILES for 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-7,7-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide is CC(C)(C)C(NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(=O)N1CC2CC(C)(C)C2C1C(=O)NC(CCC1CC1)C(=O)C(=O)NC1CC1.

What is the InChIKey of 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-7,7-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide?

The InChIKey is YQYWGNDVTPGHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H63N5O7S/c1-35(2,3)30(41-34(48)42-38(18-10-9-11-19-38)22-51(49,50)36(4,5)6)33(47)43-21-24-20-37(7,8)27(24)28(43)31(45)40-26(17-14-23-12-13-23)29(44)32(46)39-25-15-16-25/h23-28,30H,9-22H2,1-8H3,(H,39,46)(H,40,45)(H2,41,42,48).

What are the key properties of 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-7,7-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide?

3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-7,7-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide has a molecular weight of 734.02 g/mol, XLogP of 4.01, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-7,7-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide is sourced from PubChem (CID 91323736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).