1-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-3-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]urea

C36H52F3N3O6 — CID 162258774

About 1-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-3-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]urea

1-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-3-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]urea (PubChem CID 162258774) has the molecular formula C36H52F3N3O6 and a molecular weight of 679.82 g/mol. Its IUPAC name is 1-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-3-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-3-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]urea
• PubChem CID: 162258774
• Molecular Formula: C36H52F3N3O6
• Molecular Weight: 679.82 g/mol
• Exact Mass: 679.38
• IUPAC Name: 1-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-3-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]urea
• SMILES: C=CCCC(=O)C(=O)C(CCC(F)(F)F)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C1CC1)C(C)C)C1CCCCC1)C2(C)C
• InChI: InChI=1S/C36H52F3N3O6/c1-6-7-13-25(43)31(45)23(16-17-36(37,38)39)18-26(44)30-27-24(35(27,4)5)19-42(30)33(47)29(21-11-9-8-10-12-21)41-34(48)40-28(20(2)3)32(46)22-14-15-22/h6,20-24,27-30H,1,7-19H2,2-5H3,(H2,40,41,48)/t23?,24-,27-,28-,29-,30+/m0/s1
• InChIKey: ZYYHKIMAGSKELW-FWEPOHCKSA-N
• XLogP: 5.74
• TPSA: 129.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.82
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-3-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]urea?

The IUPAC name of 1-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-3-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]urea (CID 162258774) is 1-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-3-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]urea.

What is the SMILES notation for 1-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-3-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]urea?

The canonical SMILES for 1-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-3-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]urea is C=CCCC(=O)C(=O)C(CCC(F)(F)F)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C1CC1)C(C)C)C1CCCCC1)C2(C)C.

What is the InChIKey of 1-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-3-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]urea?

The InChIKey is ZYYHKIMAGSKELW-FWEPOHCKSA-N. The full InChI is InChI=1S/C36H52F3N3O6/c1-6-7-13-25(43)31(45)23(16-17-36(37,38)39)18-26(44)30-27-24(35(27,4)5)19-42(30)33(47)29(21-11-9-8-10-12-21)41-34(48)40-28(20(2)3)32(46)22-14-15-22/h6,20-24,27-30H,1,7-19H2,2-5H3,(H2,40,41,48)/t23?,24-,27-,28-,29-,30+/m0/s1.

What are the key properties of 1-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-3-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]urea?

1-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-3-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]urea has a molecular weight of 679.82 g/mol, XLogP of 5.74, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-3-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 162258774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).