3-(2-amino-3,3-dimethylbutanoyl)-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C33H48N6O6 — CID 21016392

About 3-(2-amino-3,3-dimethylbutanoyl)-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

3-(2-amino-3,3-dimethylbutanoyl)-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 21016392) has the molecular formula C33H48N6O6 and a molecular weight of 624.78 g/mol. Its IUPAC name is 3-(2-amino-3,3-dimethylbutanoyl)-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: 3-(2-amino-3,3-dimethylbutanoyl)-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 21016392
• Molecular Formula: C33H48N6O6
• Molecular Weight: 624.78 g/mol
• Exact Mass: 624.36
• IUPAC Name: 3-(2-amino-3,3-dimethylbutanoyl)-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CN(C)C(=O)C(NC(=O)CNC(=O)C(=O)C(CC1CC1)NC(=O)C1C2C(CN1C(=O)C(N)C(C)(C)C)C2(C)C)c1ccccc1
• InChI: InChI=1S/C33H48N6O6/c1-32(2,3)27(34)31(45)39-17-20-23(33(20,4)5)25(39)28(42)36-21(15-18-13-14-18)26(41)29(43)35-16-22(40)37-24(30(44)38(6)7)19-11-9-8-10-12-19/h8-12,18,20-21,23-25,27H,13-17,34H2,1-7H3,(H,35,43)(H,36,42)(H,37,40)
• InChIKey: AMAHSFDORKMOIZ-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 171.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.78
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3,3-dimethylbutanoyl)-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of 3-(2-amino-3,3-dimethylbutanoyl)-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 21016392) is 3-(2-amino-3,3-dimethylbutanoyl)-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for 3-(2-amino-3,3-dimethylbutanoyl)-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for 3-(2-amino-3,3-dimethylbutanoyl)-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CN(C)C(=O)C(NC(=O)CNC(=O)C(=O)C(CC1CC1)NC(=O)C1C2C(CN1C(=O)C(N)C(C)(C)C)C2(C)C)c1ccccc1.

What is the InChIKey of 3-(2-amino-3,3-dimethylbutanoyl)-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is AMAHSFDORKMOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N6O6/c1-32(2,3)27(34)31(45)39-17-20-23(33(20,4)5)25(39)28(42)36-21(15-18-13-14-18)26(41)29(43)35-16-22(40)37-24(30(44)38(6)7)19-11-9-8-10-12-19/h8-12,18,20-21,23-25,27H,13-17,34H2,1-7H3,(H,35,43)(H,36,42)(H,37,40).

What are the key properties of 3-(2-amino-3,3-dimethylbutanoyl)-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

3-(2-amino-3,3-dimethylbutanoyl)-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 624.78 g/mol, XLogP of 0.76, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-3,3-dimethylbutanoyl)-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 21016392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).