(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C31H49F3N6O6 — CID 58845964

About (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]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-[[(2S)-3,3-dimethyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58845964) has the molecular formula C31H49F3N6O6 and a molecular weight of 658.76 g/mol. Its IUPAC name is (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]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-[[(2S)-3,3-dimethyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58845964
• Molecular Formula: C31H49F3N6O6
• Molecular Weight: 658.76 g/mol
• Exact Mass: 658.37
• IUPAC Name: (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCN(C)C(=O)[C@@H](NC(=O)N[C@H](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)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C31H49F3N6O6/c1-11-14-39(10)25(44)21(28(2,3)4)37-27(46)38-22(29(5,6)7)26(45)40-15-16-18(30(16,8)9)19(40)24(43)36-17(20(41)23(35)42)12-13-31(32,33)34/h11,16-19,21-22H,1,12-15H2,2-10H3,(H2,35,42)(H,36,43)(H2,37,38,46)/t16-,17?,18-,19-,21+,22+/m0/s1
• InChIKey: NHKYYMYXYNKOIN-IUSQGQJYSA-N
• XLogP: 2.12
• TPSA: 171.01 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	658.76
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	4
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)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]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-[[(2S)-3,3-dimethyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58845964) is (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]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-[[(2S)-3,3-dimethyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]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-[[(2S)-3,3-dimethyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCN(C)C(=O)[C@@H](NC(=O)N[C@H](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)C(C)(C)C)C(C)(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-[[(2S)-3,3-dimethyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is NHKYYMYXYNKOIN-IUSQGQJYSA-N. The full InChI is InChI=1S/C31H49F3N6O6/c1-11-14-39(10)25(44)21(28(2,3)4)37-27(46)38-22(29(5,6)7)26(45)40-15-16-18(30(16,8)9)19(40)24(43)36-17(20(41)23(35)42)12-13-31(32,33)34/h11,16-19,21-22H,1,12-15H2,2-10H3,(H2,35,42)(H,36,43)(H2,37,38,46)/t16-,17?,18-,19-,21+,22+/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-[[(2S)-3,3-dimethyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]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-[[(2S)-3,3-dimethyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 658.76 g/mol, XLogP of 2.12, 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-[[(2S)-3,3-dimethyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58845964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).