2-[3-[[3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoyl]oxyacetic acid

C28H43N3O9 — CID 21016256

About 2-[3-[[3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoyl]oxyacetic acid

2-[3-[[3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoyl]oxyacetic acid (PubChem CID 21016256) has the molecular formula C28H43N3O9 and a molecular weight of 565.66 g/mol. Its IUPAC name is 2-[3-[[3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoyl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[3-[[3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoyl]oxyacetic acid
• PubChem CID: 21016256
• Molecular Formula: C28H43N3O9
• Molecular Weight: 565.66 g/mol
• Exact Mass: 565.30
• IUPAC Name: 2-[3-[[3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoyl]oxyacetic acid
• SMILES: CCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)OCC(=O)O
• InChI: InChI=1S/C28H43N3O9/c1-7-17(22(34)25(37)39-14-18(32)33)29-23(35)21-19-16(28(19,5)6)13-31(21)24(36)20(15-11-9-8-10-12-15)30-26(38)40-27(2,3)4/h15-17,19-21H,7-14H2,1-6H3,(H,29,35)(H,30,38)(H,32,33)
• InChIKey: FEAPKHOZRLYBAV-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 168.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.66
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	3
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 2-[3-[[3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoyl]oxyacetic acid?

The IUPAC name of 2-[3-[[3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoyl]oxyacetic acid (CID 21016256) is 2-[3-[[3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoyl]oxyacetic acid.

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

The canonical SMILES for 2-[3-[[3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoyl]oxyacetic acid is CCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)OCC(=O)O.

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

The InChIKey is FEAPKHOZRLYBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O9/c1-7-17(22(34)25(37)39-14-18(32)33)29-23(35)21-19-16(28(19,5)6)13-31(21)24(36)20(15-11-9-8-10-12-15)30-26(38)40-27(2,3)4/h15-17,19-21H,7-14H2,1-6H3,(H,29,35)(H,30,38)(H,32,33).

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

2-[3-[[3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoyl]oxyacetic acid has a molecular weight of 565.66 g/mol, XLogP of 2.03, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoyl]oxyacetic acid is sourced from PubChem (CID 21016256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).