3-[[3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoic acid

C27H41F2N3O7 — CID 21016439

About 3-[[3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoic acid

3-[[3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoic acid (PubChem CID 21016439) has the molecular formula C27H41F2N3O7 and a molecular weight of 557.64 g/mol. Its IUPAC name is 3-[[3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoic acid
• PubChem CID: 21016439
• Molecular Formula: C27H41F2N3O7
• Molecular Weight: 557.64 g/mol
• Exact Mass: 557.29
• IUPAC Name: 3-[[3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoic acid
• SMILES: CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C2(C)C)C(=O)C(=O)O
• InChI: InChI=1S/C27H41F2N3O7/c1-7-8-16(20(33)23(36)37)30-21(34)19-17-15(26(17,5)6)13-32(19)22(35)18(31-24(38)39-25(2,3)4)14-9-11-27(28,29)12-10-14/h14-19H,7-13H2,1-6H3,(H,30,34)(H,31,38)(H,36,37)
• InChIKey: KIAKSXZNDJBOCS-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 142.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.64
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoic acid?

The IUPAC name of 3-[[3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoic acid (CID 21016439) is 3-[[3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoic acid.

What is the SMILES notation for 3-[[3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoic acid?

The canonical SMILES for 3-[[3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoic acid is CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C2(C)C)C(=O)C(=O)O.

What is the InChIKey of 3-[[3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoic acid?

The InChIKey is KIAKSXZNDJBOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41F2N3O7/c1-7-8-16(20(33)23(36)37)30-21(34)19-17-15(26(17,5)6)13-32(19)22(35)18(31-24(38)39-25(2,3)4)14-9-11-27(28,29)12-10-14/h14-19H,7-13H2,1-6H3,(H,30,34)(H,31,38)(H,36,37).

What are the key properties of 3-[[3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoic acid?

3-[[3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoic acid has a molecular weight of 557.64 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoic acid is sourced from PubChem (CID 21016439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).