N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-cyclohexyl-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C28H42N6O5 — CID 58908998

About N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-cyclohexyl-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-cyclohexyl-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58908998) has the molecular formula C28H42N6O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-cyclohexyl-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-cyclohexyl-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58908998
• Molecular Formula: C28H42N6O5
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.32
• IUPAC Name: N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-cyclohexyl-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)Cc1cn(C)cn1)C1CCCCC1)C2(C)C)C(=O)C(N)=O
• InChI: InChI=1S/C28H42N6O5/c1-5-9-19(24(36)25(29)37)31-26(38)23-21-18(28(21,2)3)14-34(23)27(39)22(16-10-7-6-8-11-16)32-20(35)12-17-13-33(4)15-30-17/h13,15-16,18-19,21-23H,5-12,14H2,1-4H3,(H2,29,37)(H,31,38)(H,32,35)
• InChIKey: CKTNCDNMWUJJGU-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 156.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	3
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 N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-cyclohexyl-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-cyclohexyl-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58908998) is N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-cyclohexyl-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-cyclohexyl-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-cyclohexyl-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)Cc1cn(C)cn1)C1CCCCC1)C2(C)C)C(=O)C(N)=O.

What is the InChIKey of N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-cyclohexyl-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is CKTNCDNMWUJJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O5/c1-5-9-19(24(36)25(29)37)31-26(38)23-21-18(28(21,2)3)14-34(23)27(39)22(16-10-7-6-8-11-16)32-20(35)12-17-13-33(4)15-30-17/h13,15-16,18-19,21-23H,5-12,14H2,1-4H3,(H2,29,37)(H,31,38)(H,32,35).

What are the key properties of N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-cyclohexyl-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-cyclohexyl-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 542.68 g/mol, XLogP of 0.85, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-cyclohexyl-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58908998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).