(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C36H57N7O7 — CID 91407941

About (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 91407941) has the molecular formula C36H57N7O7 and a molecular weight of 699.89 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 91407941
• Molecular Formula: C36H57N7O7
• Molecular Weight: 699.89 g/mol
• Exact Mass: 699.43
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](Cn1c(O)c[nH]c1=O)C(C)(C)C)C1CCCCC1)C2(C)C
• InChI: InChI=1S/C36H57N7O7/c1-8-10-16-23(29(45)31(47)37-17-9-2)39-30(46)28-26-22(36(26,6)7)19-43(28)32(48)27(21-14-12-11-13-15-21)41-33(49)40-24(35(3,4)5)20-42-25(44)18-38-34(42)50/h9,18,21-24,26-28,44H,2,8,10-17,19-20H2,1,3-7H3,(H,37,47)(H,38,50)(H,39,46)(H2,40,41,49)/t22-,23?,24+,26-,27-,28-/m0/s1
• InChIKey: LKRJCGOTFQGZPX-LSWDELRDSA-N
• XLogP: 2.57
• TPSA: 194.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.89
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-cyclohexyl-2-[[(2S)-1-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 91407941) is (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-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-cyclohexyl-2-[[(2S)-1-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](Cn1c(O)c[nH]c1=O)C(C)(C)C)C1CCCCC1)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is LKRJCGOTFQGZPX-LSWDELRDSA-N. The full InChI is InChI=1S/C36H57N7O7/c1-8-10-16-23(29(45)31(47)37-17-9-2)39-30(46)28-26-22(36(26,6)7)19-43(28)32(48)27(21-14-12-11-13-15-21)41-33(49)40-24(35(3,4)5)20-42-25(44)18-38-34(42)50/h9,18,21-24,26-28,44H,2,8,10-17,19-20H2,1,3-7H3,(H,37,47)(H,38,50)(H,39,46)(H2,40,41,49)/t22-,23?,24+,26-,27-,28-/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 699.89 g/mol, XLogP of 2.57, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 91407941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).