tert-butyl N-[(2S)-1-[(2S,5S)-2-[[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C34H50N4O8S — CID 163611654

About tert-butyl N-[(2S)-1-[(2S,5S)-2-[[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,5S)-2-[[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 163611654) has the molecular formula C34H50N4O8S and a molecular weight of 674.86 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,5S)-2-[[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-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)-2-[[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 163611654
• Molecular Formula: C34H50N4O8S
• Molecular Weight: 674.86 g/mol
• Exact Mass: 674.33
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,5S)-2-[[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: Cc1ccc(S(=O)(=O)CNC(=O)C(=O)C(CC2CC2)NC(=O)[C@@H]2C3[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3(C)C)cc1
• InChI: InChI=1S/C34H50N4O8S/c1-19-10-14-21(15-11-19)47(44,45)18-35-29(41)26(39)23(16-20-12-13-20)36-28(40)25-24-22(34(24,8)9)17-38(25)30(42)27(32(2,3)4)37-31(43)46-33(5,6)7/h10-11,14-15,20,22-25,27H,12-13,16-18H2,1-9H3,(H,35,41)(H,36,40)(H,37,43)/t22-,23?,24?,25-,27+/m0/s1
• InChIKey: HGLBIVWNMZYZRE-QSGIWYKTSA-N
• XLogP: 3.12
• TPSA: 168.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.86
LogP ≤ 5	3.12
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)-2-[[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-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)-2-[[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 163611654) is tert-butyl N-[(2S)-1-[(2S,5S)-2-[[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-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)-2-[[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-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)-2-[[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is Cc1ccc(S(=O)(=O)CNC(=O)C(=O)C(CC2CC2)NC(=O)[C@@H]2C3[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3(C)C)cc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,5S)-2-[[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HGLBIVWNMZYZRE-QSGIWYKTSA-N. The full InChI is InChI=1S/C34H50N4O8S/c1-19-10-14-21(15-11-19)47(44,45)18-35-29(41)26(39)23(16-20-12-13-20)36-28(40)25-24-22(34(24,8)9)17-38(25)30(42)27(32(2,3)4)37-31(43)46-33(5,6)7/h10-11,14-15,20,22-25,27H,12-13,16-18H2,1-9H3,(H,35,41)(H,36,40)(H,37,43)/t22-,23?,24?,25-,27+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,5S)-2-[[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,5S)-2-[[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 674.86 g/mol, XLogP of 3.12, 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)-2-[[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163611654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).