tert-butyl N-[(2S)-1-[(2S,5S)-6,6-dimethyl-2-[[1-(2-methylsulfonylethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C28H48N4O8S — CID 163880455

About tert-butyl N-[(2S)-1-[(2S,5S)-6,6-dimethyl-2-[[1-(2-methylsulfonylethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,5S)-6,6-dimethyl-2-[[1-(2-methylsulfonylethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 163880455) has the molecular formula C28H48N4O8S and a molecular weight of 600.78 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,5S)-6,6-dimethyl-2-[[1-(2-methylsulfonylethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,5S)-6,6-dimethyl-2-[[1-(2-methylsulfonylethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 163880455
• Molecular Formula: C28H48N4O8S
• Molecular Weight: 600.78 g/mol
• Exact Mass: 600.32
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,5S)-6,6-dimethyl-2-[[1-(2-methylsulfonylethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCC(NC(=O)[C@@H]1C2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCCS(C)(=O)=O
• InChI: InChI=1S/C28H48N4O8S/c1-11-12-17(20(33)23(35)29-13-14-41(10,38)39)30-22(34)19-18-16(28(18,8)9)15-32(19)24(36)21(26(2,3)4)31-25(37)40-27(5,6)7/h16-19,21H,11-15H2,1-10H3,(H,29,35)(H,30,34)(H,31,37)/t16-,17?,18?,19-,21+/m0/s1
• InChIKey: PSSSQSBJFQCBOI-FTISGTJISA-N
• XLogP: 1.42
• TPSA: 168.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.78
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,5S)-6,6-dimethyl-2-[[1-(2-methylsulfonylethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,5S)-6,6-dimethyl-2-[[1-(2-methylsulfonylethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 163880455) is tert-butyl N-[(2S)-1-[(2S,5S)-6,6-dimethyl-2-[[1-(2-methylsulfonylethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,5S)-6,6-dimethyl-2-[[1-(2-methylsulfonylethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,5S)-6,6-dimethyl-2-[[1-(2-methylsulfonylethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCCC(NC(=O)[C@@H]1C2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCCS(C)(=O)=O.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,5S)-6,6-dimethyl-2-[[1-(2-methylsulfonylethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PSSSQSBJFQCBOI-FTISGTJISA-N. The full InChI is InChI=1S/C28H48N4O8S/c1-11-12-17(20(33)23(35)29-13-14-41(10,38)39)30-22(34)19-18-16(28(18,8)9)15-32(19)24(36)21(26(2,3)4)31-25(37)40-27(5,6)7/h16-19,21H,11-15H2,1-10H3,(H,29,35)(H,30,34)(H,31,37)/t16-,17?,18?,19-,21+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,5S)-6,6-dimethyl-2-[[1-(2-methylsulfonylethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,5S)-6,6-dimethyl-2-[[1-(2-methylsulfonylethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 600.78 g/mol, XLogP of 1.42, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,5S)-6,6-dimethyl-2-[[1-(2-methylsulfonylethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163880455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).