tert-butyl N-[(1S)-2-[2-[(4-amino-1-cyclobutyl-4-hydroxy-3-oxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-N-cyclohexylcarbamate

C35H58N4O6 — CID 59024747

About tert-butyl N-[(1S)-2-[2-[(4-amino-1-cyclobutyl-4-hydroxy-3-oxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-N-cyclohexylcarbamate

tert-butyl N-[(1S)-2-[2-[(4-amino-1-cyclobutyl-4-hydroxy-3-oxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-N-cyclohexylcarbamate (PubChem CID 59024747) has the molecular formula C35H58N4O6 and a molecular weight of 630.87 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[2-[(4-amino-1-cyclobutyl-4-hydroxy-3-oxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-N-cyclohexylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[2-[(4-amino-1-cyclobutyl-4-hydroxy-3-oxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-N-cyclohexylcarbamate
• PubChem CID: 59024747
• Molecular Formula: C35H58N4O6
• Molecular Weight: 630.87 g/mol
• Exact Mass: 630.44
• IUPAC Name: tert-butyl N-[(1S)-2-[2-[(4-amino-1-cyclobutyl-4-hydroxy-3-oxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-N-cyclohexylcarbamate
• SMILES: CC(C)(C)OC(=O)N(C1CCCCC1)[C@H](C(=O)N1CC2C(C1C(=O)NC(CC1CCC1)C(=O)C(N)O)C2(C)C)C1CCCCC1
• InChI: InChI=1S/C35H58N4O6/c1-34(2,3)45-33(44)39(23-17-10-7-11-18-23)27(22-15-8-6-9-16-22)32(43)38-20-24-26(35(24,4)5)28(38)31(42)37-25(29(40)30(36)41)19-21-13-12-14-21/h21-28,30,41H,6-20,36H2,1-5H3,(H,37,42)/t24?,25?,26?,27-,28?,30?/m0/s1
• InChIKey: DIDLIRHOOTVHPI-BXQKNXLJSA-N
• XLogP: 4.51
• TPSA: 142.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.87
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[2-[(4-amino-1-cyclobutyl-4-hydroxy-3-oxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-N-cyclohexylcarbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[2-[(4-amino-1-cyclobutyl-4-hydroxy-3-oxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-N-cyclohexylcarbamate (CID 59024747) is tert-butyl N-[(1S)-2-[2-[(4-amino-1-cyclobutyl-4-hydroxy-3-oxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-N-cyclohexylcarbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[2-[(4-amino-1-cyclobutyl-4-hydroxy-3-oxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-N-cyclohexylcarbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[2-[(4-amino-1-cyclobutyl-4-hydroxy-3-oxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-N-cyclohexylcarbamate is CC(C)(C)OC(=O)N(C1CCCCC1)[C@H](C(=O)N1CC2C(C1C(=O)NC(CC1CCC1)C(=O)C(N)O)C2(C)C)C1CCCCC1.

What is the InChIKey of tert-butyl N-[(1S)-2-[2-[(4-amino-1-cyclobutyl-4-hydroxy-3-oxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-N-cyclohexylcarbamate?

The InChIKey is DIDLIRHOOTVHPI-BXQKNXLJSA-N. The full InChI is InChI=1S/C35H58N4O6/c1-34(2,3)45-33(44)39(23-17-10-7-11-18-23)27(22-15-8-6-9-16-22)32(43)38-20-24-26(35(24,4)5)28(38)31(42)37-25(29(40)30(36)41)19-21-13-12-14-21/h21-28,30,41H,6-20,36H2,1-5H3,(H,37,42)/t24?,25?,26?,27-,28?,30?/m0/s1.

What are the key properties of tert-butyl N-[(1S)-2-[2-[(4-amino-1-cyclobutyl-4-hydroxy-3-oxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-N-cyclohexylcarbamate?

tert-butyl N-[(1S)-2-[2-[(4-amino-1-cyclobutyl-4-hydroxy-3-oxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-N-cyclohexylcarbamate has a molecular weight of 630.87 g/mol, XLogP of 4.51, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[2-[(4-amino-1-cyclobutyl-4-hydroxy-3-oxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-N-cyclohexylcarbamate is sourced from PubChem (CID 59024747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).