(1R,2S)-3-[(2S)-2-[[1-(tert-butylperoxysulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C36H59N5O7S2 — CID 58766755

About (1R,2S)-3-[(2S)-2-[[1-(tert-butylperoxysulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S)-3-[(2S)-2-[[1-(tert-butylperoxysulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58766755) has the molecular formula C36H59N5O7S2 and a molecular weight of 738.03 g/mol. Its IUPAC name is (1R,2S)-3-[(2S)-2-[[1-(tert-butylperoxysulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S)-3-[(2S)-2-[[1-(tert-butylperoxysulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58766755
• Molecular Formula: C36H59N5O7S2
• Molecular Weight: 738.03 g/mol
• Exact Mass: 737.39
• IUPAC Name: (1R,2S)-3-[(2S)-2-[[1-(tert-butylperoxysulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C#CCCC(NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CSOOC(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NCCSC
• InChI: InChI=1S/C36H59N5O7S2/c1-11-12-16-24(27(42)30(44)37-19-20-49-10)38-29(43)26-25-23(35(25,8)9)21-41(26)31(45)28(33(2,3)4)39-32(46)40-36(17-14-13-15-18-36)22-50-48-47-34(5,6)7/h1,23-26,28H,12-22H2,2-10H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23?,24?,25-,26-,28+/m0/s1
• InChIKey: RXBOVBNIXNKPEG-BYLKVNDGSA-N
• XLogP: 4.23
• TPSA: 155.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.03
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-3-[(2S)-2-[[1-(tert-butylperoxysulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S)-3-[(2S)-2-[[1-(tert-butylperoxysulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58766755) is (1R,2S)-3-[(2S)-2-[[1-(tert-butylperoxysulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S)-3-[(2S)-2-[[1-(tert-butylperoxysulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S)-3-[(2S)-2-[[1-(tert-butylperoxysulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C#CCCC(NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CSOOC(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NCCSC.

What is the InChIKey of (1R,2S)-3-[(2S)-2-[[1-(tert-butylperoxysulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is RXBOVBNIXNKPEG-BYLKVNDGSA-N. The full InChI is InChI=1S/C36H59N5O7S2/c1-11-12-16-24(27(42)30(44)37-19-20-49-10)38-29(43)26-25-23(35(25,8)9)21-41(26)31(45)28(33(2,3)4)39-32(46)40-36(17-14-13-15-18-36)22-50-48-47-34(5,6)7/h1,23-26,28H,12-22H2,2-10H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23?,24?,25-,26-,28+/m0/s1.

What are the key properties of (1R,2S)-3-[(2S)-2-[[1-(tert-butylperoxysulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S)-3-[(2S)-2-[[1-(tert-butylperoxysulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 738.03 g/mol, XLogP of 4.23, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-3-[(2S)-2-[[1-(tert-butylperoxysulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58766755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).