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

C27H41N3O7 — CID 21016446

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

3-[[3-[2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoic acid (PubChem CID 21016446) has the molecular formula C27H41N3O7 and a molecular weight of 519.64 g/mol. Its IUPAC name is 3-[[3-[2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoic acid
• PubChem CID: 21016446
• Molecular Formula: C27H41N3O7
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.29
• IUPAC Name: 3-[[3-[2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoic acid
• SMILES: CC(C)(C)OC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CC1)C(=O)C(=O)O)C2(C)C)C1CCCC1
• InChI: InChI=1S/C27H41N3O7/c1-26(2,3)37-25(36)29-19(15-8-6-7-9-15)23(33)30-13-16-18(27(16,4)5)20(30)22(32)28-17(12-14-10-11-14)21(31)24(34)35/h14-20H,6-13H2,1-5H3,(H,28,32)(H,29,36)(H,34,35)
• InChIKey: DSHSXAOLBBBUBE-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 142.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	2.49
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-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoic acid?

The IUPAC name of 3-[[3-[2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoic acid (CID 21016446) is 3-[[3-[2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoic acid.

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

The canonical SMILES for 3-[[3-[2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoic acid is CC(C)(C)OC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CC1)C(=O)C(=O)O)C2(C)C)C1CCCC1.

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

The InChIKey is DSHSXAOLBBBUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O7/c1-26(2,3)37-25(36)29-19(15-8-6-7-9-15)23(33)30-13-16-18(27(16,4)5)20(30)22(32)28-17(12-14-10-11-14)21(31)24(34)35/h14-20H,6-13H2,1-5H3,(H,28,32)(H,29,36)(H,34,35).

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

3-[[3-[2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoic acid has a molecular weight of 519.64 g/mol, XLogP of 2.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoic acid is sourced from PubChem (CID 21016446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).