(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C32H48F3N5O6 — CID 58845762

About (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58845762) has the molecular formula C32H48F3N5O6 and a molecular weight of 655.76 g/mol. Its IUPAC name is (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58845762
• Molecular Formula: C32H48F3N5O6
• Molecular Weight: 655.76 g/mol
• Exact Mass: 655.36
• IUPAC Name: (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)N[C@H](C(=O)C1CC1)C1CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O)C2(C)C
• InChI: InChI=1S/C32H48F3N5O6/c1-30(2,3)25(39-29(46)38-21(23(41)17-11-12-17)16-9-7-6-8-10-16)28(45)40-15-18-20(31(18,4)5)22(40)27(44)37-19(24(42)26(36)43)13-14-32(33,34)35/h16-22,25H,6-15H2,1-5H3,(H2,36,43)(H,37,44)(H2,38,39,46)/t18-,19?,20-,21-,22-,25+/m0/s1
• InChIKey: HUQIEAJNJCVXMU-NHCDVYRPSA-N
• XLogP: 2.99
• TPSA: 167.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.76
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58845762) is (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](NC(=O)N[C@H](C(=O)C1CC1)C1CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is HUQIEAJNJCVXMU-NHCDVYRPSA-N. The full InChI is InChI=1S/C32H48F3N5O6/c1-30(2,3)25(39-29(46)38-21(23(41)17-11-12-17)16-9-7-6-8-10-16)28(45)40-15-18-20(31(18,4)5)22(40)27(44)37-19(24(42)26(36)43)13-14-32(33,34)35/h16-22,25H,6-15H2,1-5H3,(H2,36,43)(H,37,44)(H2,38,39,46)/t18-,19?,20-,21-,22-,25+/m0/s1.

What are the key properties of (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 655.76 g/mol, XLogP of 2.99, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58845762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).