3-[6-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C32H42N6O6 — CID 66713030

About 3-[6-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

3-[6-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 66713030) has the molecular formula C32H42N6O6 and a molecular weight of 606.72 g/mol. Its IUPAC name is 3-[6-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[6-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• PubChem CID: 66713030
• Molecular Formula: C32H42N6O6
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.32
• IUPAC Name: 3-[6-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cc(N3CC4C(C3)C4C(=O)O)nc(-c3ccccc3)n2)C(C)(C)C)CC1
• InChI: InChI=1S/C32H42N6O6/c1-5-6-16-44-31(43)37-14-12-36(13-15-37)29(40)26(32(2,3)4)35-28(39)23-17-24(34-27(33-23)20-10-8-7-9-11-20)38-18-21-22(19-38)25(21)30(41)42/h7-11,17,21-22,25-26H,5-6,12-16,18-19H2,1-4H3,(H,35,39)(H,41,42)/t21?,22?,25?,26-/m1/s1
• InChIKey: ZBQQMLPALMHPRA-SZRIEIKLSA-N
• XLogP: 3.14
• TPSA: 145.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?

The IUPAC name of 3-[6-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 66713030) is 3-[6-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

What is the SMILES notation for 3-[6-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?

The canonical SMILES for 3-[6-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is CCCCOC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cc(N3CC4C(C3)C4C(=O)O)nc(-c3ccccc3)n2)C(C)(C)C)CC1.

What is the InChIKey of 3-[6-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?

The InChIKey is ZBQQMLPALMHPRA-SZRIEIKLSA-N. The full InChI is InChI=1S/C32H42N6O6/c1-5-6-16-44-31(43)37-14-12-36(13-15-37)29(40)26(32(2,3)4)35-28(39)23-17-24(34-27(33-23)20-10-8-7-9-11-20)38-18-21-22(19-38)25(21)30(41)42/h7-11,17,21-22,25-26H,5-6,12-16,18-19H2,1-4H3,(H,35,39)(H,41,42)/t21?,22?,25?,26-/m1/s1.

What are the key properties of 3-[6-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?

3-[6-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 606.72 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 66713030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).