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

C36H59N7O6 — CID 58769831

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

(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-(2-oxo-1,3-diazinan-1-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58769831) has the molecular formula C36H59N7O6 and a molecular weight of 685.91 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-(2-oxo-1,3-diazinan-1-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-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-(2-oxo-1,3-diazinan-1-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58769831
• Molecular Formula: C36H59N7O6
• Molecular Weight: 685.91 g/mol
• Exact Mass: 685.45
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-(2-oxo-1,3-diazinan-1-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCNC1=O)C1CCCCC1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C36H59N7O6/c1-8-14-24(28(44)31(46)37-17-9-2)39-30(45)27-26-23(36(26,6)7)20-43(27)32(47)29(35(3,4)5)41-33(48)40-25(22-15-11-10-12-16-22)21-42-19-13-18-38-34(42)49/h9,22-27,29H,2,8,10-21H2,1,3-7H3,(H,37,46)(H,38,49)(H,39,45)(H2,40,41,48)/t23-,24?,25+,26-,27-,29+/m0/s1
• InChIKey: LAODCVAIQJLYTG-CDTBGYEQSA-N
• XLogP: 2.70
• TPSA: 169.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.91
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-(2-oxo-1,3-diazinan-1-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-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-(2-oxo-1,3-diazinan-1-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58769831) is (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-(2-oxo-1,3-diazinan-1-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-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-(2-oxo-1,3-diazinan-1-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-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-(2-oxo-1,3-diazinan-1-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCNC1=O)C1CCCCC1)C(C)(C)C)C2(C)C.

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

The InChIKey is LAODCVAIQJLYTG-CDTBGYEQSA-N. The full InChI is InChI=1S/C36H59N7O6/c1-8-14-24(28(44)31(46)37-17-9-2)39-30(45)27-26-23(36(26,6)7)20-43(27)32(47)29(35(3,4)5)41-33(48)40-25(22-15-11-10-12-16-22)21-42-19-13-18-38-34(42)49/h9,22-27,29H,2,8,10-21H2,1,3-7H3,(H,37,46)(H,38,49)(H,39,45)(H2,40,41,48)/t23-,24?,25+,26-,27-,29+/m0/s1.

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

(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-(2-oxo-1,3-diazinan-1-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 685.91 g/mol, XLogP of 2.70, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-(2-oxo-1,3-diazinan-1-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58769831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).