(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C36H53N5O7S — CID 58908828

About (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58908828) has the molecular formula C36H53N5O7S and a molecular weight of 699.92 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58908828
• Molecular Formula: C36H53N5O7S
• Molecular Weight: 699.92 g/mol
• Exact Mass: 699.37
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)CNC(=O)C(=O)C(CC2CC2)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)NC(C)(C)C)C2CCCCC2)C3(C)C)cc1
• InChI: InChI=1S/C36H53N5O7S/c1-21-12-16-24(17-13-21)49(47,48)20-37-32(44)30(42)26(18-22-14-15-22)38-31(43)29-27-25(36(27,5)6)19-41(29)33(45)28(23-10-8-7-9-11-23)39-34(46)40-35(2,3)4/h12-13,16-17,22-23,25-29H,7-11,14-15,18-20H2,1-6H3,(H,37,44)(H,38,43)(H2,39,40,46)/t25-,26?,27-,28-,29-/m0/s1
• InChIKey: LTFJGNWTVVLGSC-YSSNVFEYSA-N
• XLogP: 3.23
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.92
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
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 (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58908828) is (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is Cc1ccc(S(=O)(=O)CNC(=O)C(=O)C(CC2CC2)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)NC(C)(C)C)C2CCCCC2)C3(C)C)cc1.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is LTFJGNWTVVLGSC-YSSNVFEYSA-N. The full InChI is InChI=1S/C36H53N5O7S/c1-21-12-16-24(17-13-21)49(47,48)20-37-32(44)30(42)26(18-22-14-15-22)38-31(43)29-27-25(36(27,5)6)19-41(29)33(45)28(23-10-8-7-9-11-23)39-34(46)40-35(2,3)4/h12-13,16-17,22-23,25-29H,7-11,14-15,18-20H2,1-6H3,(H,37,44)(H,38,43)(H2,39,40,46)/t25-,26?,27-,28-,29-/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 699.92 g/mol, XLogP of 3.23, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58908828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).