6,6-dichloro-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-4-ene-2-carboxamide

C33H49Cl2N5O7S — CID 123455486

About 6,6-dichloro-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-4-ene-2-carboxamide

6,6-dichloro-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-4-ene-2-carboxamide (PubChem CID 123455486) has the molecular formula C33H49Cl2N5O7S and a molecular weight of 730.76 g/mol. Its IUPAC name is 6,6-dichloro-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-4-ene-2-carboxamide.

Molecular Properties

• Compound Name: 6,6-dichloro-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-4-ene-2-carboxamide
• PubChem CID: 123455486
• Molecular Formula: C33H49Cl2N5O7S
• Molecular Weight: 730.76 g/mol
• Exact Mass: 729.27
• IUPAC Name: 6,6-dichloro-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-4-ene-2-carboxamide
• SMILES: CCCCC(NC(=O)C1C2C(=CN1C(=O)C(NC(=O)NC1(C3CCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(Cl)Cl)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C33H49Cl2N5O7S/c1-5-6-11-21(25(41)28(43)36-19-13-14-19)37-27(42)24-23-20(33(23,34)35)18-40(24)29(44)26(31(2,3)4)38-30(45)39-32(15-8-7-9-16-32)22-12-10-17-48(22,46)47/h18-19,21-24,26H,5-17H2,1-4H3,(H,36,43)(H,37,42)(H2,38,39,45)
• InChIKey: VFJAYLLAAGHBHJ-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.76
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,6-dichloro-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-4-ene-2-carboxamide?

The IUPAC name of 6,6-dichloro-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-4-ene-2-carboxamide (CID 123455486) is 6,6-dichloro-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-4-ene-2-carboxamide.

What is the SMILES notation for 6,6-dichloro-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-4-ene-2-carboxamide?

The canonical SMILES for 6,6-dichloro-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-4-ene-2-carboxamide is CCCCC(NC(=O)C1C2C(=CN1C(=O)C(NC(=O)NC1(C3CCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(Cl)Cl)C(=O)C(=O)NC1CC1.

What is the InChIKey of 6,6-dichloro-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-4-ene-2-carboxamide?

The InChIKey is VFJAYLLAAGHBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49Cl2N5O7S/c1-5-6-11-21(25(41)28(43)36-19-13-14-19)37-27(42)24-23-20(33(23,34)35)18-40(24)29(44)26(31(2,3)4)38-30(45)39-32(15-8-7-9-16-32)22-12-10-17-48(22,46)47/h18-19,21-24,26H,5-17H2,1-4H3,(H,36,43)(H,37,42)(H2,38,39,45).

What are the key properties of 6,6-dichloro-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-4-ene-2-carboxamide?

6,6-dichloro-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-4-ene-2-carboxamide has a molecular weight of 730.76 g/mol, XLogP of 3.40, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-dichloro-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-4-ene-2-carboxamide is sourced from PubChem (CID 123455486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).