4-cyclopropyl-3-[[(1R,2S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid

C25H39N3O7 — CID 58606334

About 4-cyclopropyl-3-[[(1R,2S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid

4-cyclopropyl-3-[[(1R,2S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid (PubChem CID 58606334) has the molecular formula C25H39N3O7 and a molecular weight of 493.60 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[(1R,2S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-cyclopropyl-3-[[(1R,2S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid
• PubChem CID: 58606334
• Molecular Formula: C25H39N3O7
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.28
• IUPAC Name: 4-cyclopropyl-3-[[(1R,2S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(=O)O)C2(C)C
• InChI: InChI=1S/C25H39N3O7/c1-12(2)17(27-23(34)35-24(3,4)5)21(31)28-11-14-16(25(14,6)7)18(28)20(30)26-15(10-13-8-9-13)19(29)22(32)33/h12-18H,8-11H2,1-7H3,(H,26,30)(H,27,34)(H,32,33)/t14?,15?,16-,17-,18-/m0/s1
• InChIKey: XUDCDMKDKVSLFH-CNFALQKSSA-N
• XLogP: 1.96
• TPSA: 142.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	1.96
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 4-cyclopropyl-3-[[(1R,2S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid?

The IUPAC name of 4-cyclopropyl-3-[[(1R,2S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid (CID 58606334) is 4-cyclopropyl-3-[[(1R,2S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid.

What is the SMILES notation for 4-cyclopropyl-3-[[(1R,2S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid?

The canonical SMILES for 4-cyclopropyl-3-[[(1R,2S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(=O)O)C2(C)C.

What is the InChIKey of 4-cyclopropyl-3-[[(1R,2S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid?

The InChIKey is XUDCDMKDKVSLFH-CNFALQKSSA-N. The full InChI is InChI=1S/C25H39N3O7/c1-12(2)17(27-23(34)35-24(3,4)5)21(31)28-11-14-16(25(14,6)7)18(28)20(30)26-15(10-13-8-9-13)19(29)22(32)33/h12-18H,8-11H2,1-7H3,(H,26,30)(H,27,34)(H,32,33)/t14?,15?,16-,17-,18-/m0/s1.

What are the key properties of 4-cyclopropyl-3-[[(1R,2S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid?

4-cyclopropyl-3-[[(1R,2S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid has a molecular weight of 493.60 g/mol, XLogP of 1.96, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-3-[[(1R,2S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid is sourced from PubChem (CID 58606334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).