3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide

C35H57N5O7S — CID 123448657

About 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide

3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide (PubChem CID 123448657) has the molecular formula C35H57N5O7S and a molecular weight of 691.94 g/mol. Its IUPAC name is 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide
• PubChem CID: 123448657
• Molecular Formula: C35H57N5O7S
• Molecular Weight: 691.94 g/mol
• Exact Mass: 691.40
• IUPAC Name: 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide
• SMILES: CCCCC(NC(=O)C1C2C=CC2CN1C(=O)C(NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C35H57N5O7S/c1-8-9-13-25(27(41)30(43)36-23-15-16-23)37-29(42)26-24-17-14-22(24)20-40(26)31(44)28(33(2,3)4)38-32(45)39-35(18-11-10-12-19-35)21-48(46,47)34(5,6)7/h14,17,22-26,28H,8-13,15-16,18-21H2,1-7H3,(H,36,43)(H,37,42)(H2,38,39,45)
• InChIKey: RTQRCMDPGCCIJD-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.94
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide?

The IUPAC name of 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide (CID 123448657) is 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide.

What is the SMILES notation for 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide?

The canonical SMILES for 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide is CCCCC(NC(=O)C1C2C=CC2CN1C(=O)C(NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide?

The InChIKey is RTQRCMDPGCCIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H57N5O7S/c1-8-9-13-25(27(41)30(43)36-23-15-16-23)37-29(42)26-24-17-14-22(24)20-40(26)31(44)28(33(2,3)4)38-32(45)39-35(18-11-10-12-19-35)21-48(46,47)34(5,6)7/h14,17,22-26,28H,8-13,15-16,18-21H2,1-7H3,(H,36,43)(H,37,42)(H2,38,39,45).

What are the key properties of 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide?

3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide has a molecular weight of 691.94 g/mol, XLogP of 3.15, 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-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide is sourced from PubChem (CID 123448657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).