(1R,2S,5S)-3-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(3,3,3-trifluoropropylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C31H50F3N5O6 — CID 71067184

About (1R,2S,5S)-3-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(3,3,3-trifluoropropylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(3,3,3-trifluoropropylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 71067184) has the molecular formula C31H50F3N5O6 and a molecular weight of 645.76 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(3,3,3-trifluoropropylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(3,3,3-trifluoropropylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 71067184
• Molecular Formula: C31H50F3N5O6
• Molecular Weight: 645.76 g/mol
• Exact Mass: 645.37
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(3,3,3-trifluoropropylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C(C)C)C(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCCC(F)(F)F
• InChI: InChI=1S/C31H50F3N5O6/c1-11-18(23(41)26(43)35-13-12-31(32,33)34)36-25(42)21-19-17(30(19,9)10)14-39(21)27(44)24(29(6,7)8)38-28(45)37-20(15(2)3)22(40)16(4)5/h15-21,24H,11-14H2,1-10H3,(H,35,43)(H,36,42)(H2,37,38,45)/t17-,18?,19-,20-,21-,24+/m0/s1
• InChIKey: OQMFEWLLRCXSKO-CWOXWSNPSA-N
• XLogP: 2.97
• TPSA: 153.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.76
LogP ≤ 5	2.97
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)-3-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(3,3,3-trifluoropropylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(3,3,3-trifluoropropylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 71067184) is (1R,2S,5S)-3-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(3,3,3-trifluoropropylamino)pentan-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-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(3,3,3-trifluoropropylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(3,3,3-trifluoropropylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C(C)C)C(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCCC(F)(F)F.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(3,3,3-trifluoropropylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is OQMFEWLLRCXSKO-CWOXWSNPSA-N. The full InChI is InChI=1S/C31H50F3N5O6/c1-11-18(23(41)26(43)35-13-12-31(32,33)34)36-25(42)21-19-17(30(19,9)10)14-39(21)27(44)24(29(6,7)8)38-28(45)37-20(15(2)3)22(40)16(4)5/h15-21,24H,11-14H2,1-10H3,(H,35,43)(H,36,42)(H2,37,38,45)/t17-,18?,19-,20-,21-,24+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(3,3,3-trifluoropropylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(3,3,3-trifluoropropylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 645.76 g/mol, XLogP of 2.97, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(3,3,3-trifluoropropylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 71067184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).