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

C36H52N4O8S — CID 58807945

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

tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(2S)-1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (PubChem CID 58807945) has the molecular formula C36H52N4O8S and a molecular weight of 700.90 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(2S)-1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(2S)-1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
• PubChem CID: 58807945
• Molecular Formula: C36H52N4O8S
• Molecular Weight: 700.90 g/mol
• Exact Mass: 700.35
• IUPAC Name: tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(2S)-1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
• SMILES: Cc1ccc(S(=O)(=O)CNC(=O)C(=O)[C@H](CC2CC2)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCC2)C3(C)C)cc1
• InChI: InChI=1S/C36H52N4O8S/c1-21-12-16-24(17-13-21)49(46,47)20-37-32(43)30(41)26(18-22-14-15-22)38-31(42)29-27-25(36(27,5)6)19-40(29)33(44)28(23-10-8-7-9-11-23)39-34(45)48-35(2,3)4/h12-13,16-17,22-23,25-29H,7-11,14-15,18-20H2,1-6H3,(H,37,43)(H,38,42)(H,39,45)/t25-,26-,27-,28-,29-/m0/s1
• InChIKey: PXASTWZHLKVGPM-ZIUUJSQJSA-N
• XLogP: 3.65
• TPSA: 168.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.90
LogP ≤ 5	3.65
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-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(2S)-1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(2S)-1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (CID 58807945) is tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(2S)-1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(2S)-1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(2S)-1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is Cc1ccc(S(=O)(=O)CNC(=O)C(=O)[C@H](CC2CC2)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCC2)C3(C)C)cc1.

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

The InChIKey is PXASTWZHLKVGPM-ZIUUJSQJSA-N. The full InChI is InChI=1S/C36H52N4O8S/c1-21-12-16-24(17-13-21)49(46,47)20-37-32(43)30(41)26(18-22-14-15-22)38-31(42)29-27-25(36(27,5)6)19-40(29)33(44)28(23-10-8-7-9-11-23)39-34(45)48-35(2,3)4/h12-13,16-17,22-23,25-29H,7-11,14-15,18-20H2,1-6H3,(H,37,43)(H,38,42)(H,39,45)/t25-,26-,27-,28-,29-/m0/s1.

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

tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(2S)-1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate has a molecular weight of 700.90 g/mol, XLogP of 3.65, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(2S)-1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 58807945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).