3-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C40H59N7O6 — CID 11308634

About 3-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

3-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 11308634) has the molecular formula C40H59N7O6 and a molecular weight of 733.96 g/mol. Its IUPAC name is 3-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 11308634
• Molecular Formula: C40H59N7O6
• Molecular Weight: 733.96 g/mol
• Exact Mass: 733.45
• IUPAC Name: 3-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CCCNC(=O)C(=O)C(CC1CC1)NC(=O)C1C2C(CN1C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C1(C)CCCCC1)C2(C)C
• InChI: InChI=1S/C40H59N7O6/c1-5-18-43-37(52)32(48)27(21-24-14-15-24)44-36(51)31-29-26(39(29,2)3)23-47(31)38(53)33(40(4)16-10-7-11-17-40)46-35(50)30(25-12-8-6-9-13-25)45-34(49)28-22-41-19-20-42-28/h19-20,22,24-27,29-31,33H,5-18,21,23H2,1-4H3,(H,43,52)(H,44,51)(H,45,49)(H,46,50)
• InChIKey: XBICJOWDNTXNHX-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 179.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.96
LogP ≤ 5	3.47
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-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of 3-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 11308634) is 3-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for 3-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for 3-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCCNC(=O)C(=O)C(CC1CC1)NC(=O)C1C2C(CN1C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C1(C)CCCCC1)C2(C)C.

What is the InChIKey of 3-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is XBICJOWDNTXNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H59N7O6/c1-5-18-43-37(52)32(48)27(21-24-14-15-24)44-36(51)31-29-26(39(29,2)3)23-47(31)38(53)33(40(4)16-10-7-11-17-40)46-35(50)30(25-12-8-6-9-13-25)45-34(49)28-22-41-19-20-42-28/h19-20,22,24-27,29-31,33H,5-18,21,23H2,1-4H3,(H,43,52)(H,44,51)(H,45,49)(H,46,50).

What are the key properties of 3-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

3-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 733.96 g/mol, XLogP of 3.47, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 11308634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).