(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C36H50N6O6S — CID 11445406

About (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 11445406) has the molecular formula C36H50N6O6S and a molecular weight of 694.90 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 11445406
• Molecular Formula: C36H50N6O6S
• Molecular Weight: 694.90 g/mol
• Exact Mass: 694.35
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C#CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)c1nccs1)C1CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC=C
• InChI: InChI=1S/C36H50N6O6S/c1-8-10-16-23(27(43)31(46)37-17-9-2)39-30(45)26-24-22(36(24,6)7)20-42(26)33(47)29(35(3,4)5)41-34(48)40-25(21-14-12-11-13-15-21)28(44)32-38-18-19-49-32/h1,9,18-19,21-26,29H,2,10-17,20H2,3-7H3,(H,37,46)(H,39,45)(H2,40,41,48)/t22-,23?,24-,25-,26-,29+/m0/s1
• InChIKey: CGPIWZRPJPTABL-MLZIIODWSA-N
• XLogP: 3.24
• TPSA: 166.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.90
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 11445406) is (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C#CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)c1nccs1)C1CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC=C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is CGPIWZRPJPTABL-MLZIIODWSA-N. The full InChI is InChI=1S/C36H50N6O6S/c1-8-10-16-23(27(43)31(46)37-17-9-2)39-30(45)26-24-22(36(24,6)7)20-42(26)33(47)29(35(3,4)5)41-34(48)40-25(21-14-12-11-13-15-21)28(44)32-38-18-19-49-32/h1,9,18-19,21-26,29H,2,10-17,20H2,3-7H3,(H,37,46)(H,39,45)(H2,40,41,48)/t22-,23?,24-,25-,26-,29+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 694.90 g/mol, XLogP of 3.24, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 11445406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).