methyl 3-[[(1R,2S,5S)-3-(2-cyclohexylacetyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoate

C24H36N2O5 — CID 58909046

About methyl 3-[[(1R,2S,5S)-3-(2-cyclohexylacetyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoate

methyl 3-[[(1R,2S,5S)-3-(2-cyclohexylacetyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoate (PubChem CID 58909046) has the molecular formula C24H36N2O5 and a molecular weight of 432.56 g/mol. Its IUPAC name is methyl 3-[[(1R,2S,5S)-3-(2-cyclohexylacetyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoate.

Molecular Properties

• Compound Name: methyl 3-[[(1R,2S,5S)-3-(2-cyclohexylacetyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoate
• PubChem CID: 58909046
• Molecular Formula: C24H36N2O5
• Molecular Weight: 432.56 g/mol
• Exact Mass: 432.26
• IUPAC Name: methyl 3-[[(1R,2S,5S)-3-(2-cyclohexylacetyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoate
• SMILES: COC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)CC1CCCCC1)C2(C)C
• InChI: InChI=1S/C24H36N2O5/c1-24(2)16-13-26(18(27)12-14-7-5-4-6-8-14)20(19(16)24)22(29)25-17(11-15-9-10-15)21(28)23(30)31-3/h14-17,19-20H,4-13H2,1-3H3,(H,25,29)/t16-,17?,19-,20-/m0/s1
• InChIKey: BCMSLDZNMLCDGX-LYKJFQGKSA-N
• XLogP: 2.47
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.56
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1R,2S,5S)-3-(2-cyclohexylacetyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoate?

The IUPAC name of methyl 3-[[(1R,2S,5S)-3-(2-cyclohexylacetyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoate (CID 58909046) is methyl 3-[[(1R,2S,5S)-3-(2-cyclohexylacetyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoate.

What is the SMILES notation for methyl 3-[[(1R,2S,5S)-3-(2-cyclohexylacetyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoate?

The canonical SMILES for methyl 3-[[(1R,2S,5S)-3-(2-cyclohexylacetyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoate is COC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)CC1CCCCC1)C2(C)C.

What is the InChIKey of methyl 3-[[(1R,2S,5S)-3-(2-cyclohexylacetyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoate?

The InChIKey is BCMSLDZNMLCDGX-LYKJFQGKSA-N. The full InChI is InChI=1S/C24H36N2O5/c1-24(2)16-13-26(18(27)12-14-7-5-4-6-8-14)20(19(16)24)22(29)25-17(11-15-9-10-15)21(28)23(30)31-3/h14-17,19-20H,4-13H2,1-3H3,(H,25,29)/t16-,17?,19-,20-/m0/s1.

What are the key properties of methyl 3-[[(1R,2S,5S)-3-(2-cyclohexylacetyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoate?

methyl 3-[[(1R,2S,5S)-3-(2-cyclohexylacetyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoate has a molecular weight of 432.56 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(1R,2S,5S)-3-(2-cyclohexylacetyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoate is sourced from PubChem (CID 58909046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).