[(2S)-2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-tert-butylcarbamate

C34H58N6O7 — CID 58818678

About [(2S)-2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-tert-butylcarbamate

[(2S)-2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-tert-butylcarbamate (PubChem CID 58818678) has the molecular formula C34H58N6O7 and a molecular weight of 662.87 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-tert-butylcarbamate
• PubChem CID: 58818678
• Molecular Formula: C34H58N6O7
• Molecular Weight: 662.87 g/mol
• Exact Mass: 662.44
• IUPAC Name: [(2S)-2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-tert-butylcarbamate
• SMILES: CC(C)(C)NC(=O)OC[C@@H](NC(=O)N[C@H](C(=O)N1CC2C([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C34H58N6O7/c1-31(2,3)21(17-47-30(46)39-33(7,8)9)37-29(45)38-25(32(4,5)6)28(44)40-16-19-22(34(19,10)11)23(40)27(43)36-20(24(41)26(35)42)15-18-13-12-14-18/h18-23,25H,12-17H2,1-11H3,(H2,35,42)(H,36,43)(H,39,46)(H2,37,38,45)/t19?,20?,21-,22?,23+,25-/m1/s1
• InChIKey: PYVYPWVEUOYSRM-AJENQZMHSA-N
• XLogP: 2.85
• TPSA: 189.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.87
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	5
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 [(2S)-2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-tert-butylcarbamate?

The IUPAC name of [(2S)-2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-tert-butylcarbamate (CID 58818678) is [(2S)-2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-tert-butylcarbamate.

What is the SMILES notation for [(2S)-2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-tert-butylcarbamate?

The canonical SMILES for [(2S)-2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC[C@@H](NC(=O)N[C@H](C(=O)N1CC2C([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(C)(C)C.

What is the InChIKey of [(2S)-2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-tert-butylcarbamate?

The InChIKey is PYVYPWVEUOYSRM-AJENQZMHSA-N. The full InChI is InChI=1S/C34H58N6O7/c1-31(2,3)21(17-47-30(46)39-33(7,8)9)37-29(45)38-25(32(4,5)6)28(44)40-16-19-22(34(19,10)11)23(40)27(43)36-20(24(41)26(35)42)15-18-13-12-14-18/h18-23,25H,12-17H2,1-11H3,(H2,35,42)(H,36,43)(H,39,46)(H2,37,38,45)/t19?,20?,21-,22?,23+,25-/m1/s1.

What are the key properties of [(2S)-2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-tert-butylcarbamate?

[(2S)-2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-tert-butylcarbamate has a molecular weight of 662.87 g/mol, XLogP of 2.85, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-tert-butylcarbamate is sourced from PubChem (CID 58818678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).