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

C35H52N4O7S — CID 58769810

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

(1S,2R,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58769810) has the molecular formula C35H52N4O7S and a molecular weight of 672.89 g/mol. Its IUPAC name is (1S,2R,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58769810
• Molecular Formula: C35H52N4O7S
• Molecular Weight: 672.89 g/mol
• Exact Mass: 672.36
• IUPAC Name: (1S,2R,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)CNC(=O)C(=O)C(CC2CC2)NC(=O)[C@H]2C(C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C[C@H]3[C@@H]2C3(C)C)cc1
• InChI: InChI=1S/C35H52N4O7S/c1-19-10-14-21(15-11-19)47(45,46)18-36-31(43)28(41)24(16-20-12-13-20)37-30(42)25-22(17-23-26(25)35(23,8)9)27(40)29(33(2,3)4)38-32(44)39-34(5,6)7/h10-11,14-15,20,22-26,29H,12-13,16-18H2,1-9H3,(H,36,43)(H,37,42)(H2,38,39,44)/t22?,23-,24?,25-,26-,29+/m0/s1
• InChIKey: HRDDQBDCFNYEEZ-ZZUGLQGSSA-N
• XLogP: 3.69
• TPSA: 167.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.89
LogP ≤ 5	3.69
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 (1S,2R,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1S,2R,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxamide (CID 58769810) is (1S,2R,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxamide.

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

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

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

The InChIKey is HRDDQBDCFNYEEZ-ZZUGLQGSSA-N. The full InChI is InChI=1S/C35H52N4O7S/c1-19-10-14-21(15-11-19)47(45,46)18-36-31(43)28(41)24(16-20-12-13-20)37-30(42)25-22(17-23-26(25)35(23,8)9)27(40)29(33(2,3)4)38-32(44)39-34(5,6)7/h10-11,14-15,20,22-26,29H,12-13,16-18H2,1-9H3,(H,36,43)(H,37,42)(H2,38,39,44)/t22?,23-,24?,25-,26-,29+/m0/s1.

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

(1S,2R,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 672.89 g/mol, XLogP of 3.69, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58769810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).