(1R,2S,5S)-N-[(2S)-4-[4-fluoro-1-(2-fluorohydrazinyl)but-2-enoxy]-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C27H39F5N6O6 — CID 177280014

About (1R,2S,5S)-N-[(2S)-4-[4-fluoro-1-(2-fluorohydrazinyl)but-2-enoxy]-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(2S)-4-[4-fluoro-1-(2-fluorohydrazinyl)but-2-enoxy]-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 177280014) has the molecular formula C27H39F5N6O6 and a molecular weight of 638.63 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-4-[4-fluoro-1-(2-fluorohydrazinyl)but-2-enoxy]-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(2S)-4-[4-fluoro-1-(2-fluorohydrazinyl)but-2-enoxy]-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 177280014
• Molecular Formula: C27H39F5N6O6
• Molecular Weight: 638.63 g/mol
• Exact Mass: 638.29
• IUPAC Name: (1R,2S,5S)-N-[(2S)-4-[4-fluoro-1-(2-fluorohydrazinyl)but-2-enoxy]-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(C=CCF)NNF)C2(C)C
• InChI: InChI=1S/C27H39F5N6O6/c1-13(2)20(35-25(43)27(29,30)31)24(42)38-11-15-19(26(15,3)4)21(38)23(41)34-16(10-14-7-9-33-22(14)40)17(39)12-44-18(36-37-32)6-5-8-28/h5-6,13-16,18-21,36-37H,7-12H2,1-4H3,(H,33,40)(H,34,41)(H,35,43)/t14-,15-,16-,18?,19-,20-,21-/m0/s1
• InChIKey: IWNLTSHPBBSORY-JEFZWPMTSA-N
• XLogP: 0.60
• TPSA: 157.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.63
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(2S)-4-[4-fluoro-1-(2-fluorohydrazinyl)but-2-enoxy]-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(2S)-4-[4-fluoro-1-(2-fluorohydrazinyl)but-2-enoxy]-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 177280014) is (1R,2S,5S)-N-[(2S)-4-[4-fluoro-1-(2-fluorohydrazinyl)but-2-enoxy]-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[(2S)-4-[4-fluoro-1-(2-fluorohydrazinyl)but-2-enoxy]-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(2S)-4-[4-fluoro-1-(2-fluorohydrazinyl)but-2-enoxy]-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(C=CCF)NNF)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[(2S)-4-[4-fluoro-1-(2-fluorohydrazinyl)but-2-enoxy]-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is IWNLTSHPBBSORY-JEFZWPMTSA-N. The full InChI is InChI=1S/C27H39F5N6O6/c1-13(2)20(35-25(43)27(29,30)31)24(42)38-11-15-19(26(15,3)4)21(38)23(41)34-16(10-14-7-9-33-22(14)40)17(39)12-44-18(36-37-32)6-5-8-28/h5-6,13-16,18-21,36-37H,7-12H2,1-4H3,(H,33,40)(H,34,41)(H,35,43)/t14-,15-,16-,18?,19-,20-,21-/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(2S)-4-[4-fluoro-1-(2-fluorohydrazinyl)but-2-enoxy]-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(2S)-4-[4-fluoro-1-(2-fluorohydrazinyl)but-2-enoxy]-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 638.63 g/mol, XLogP of 0.60, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(2S)-4-[4-fluoro-1-(2-fluorohydrazinyl)but-2-enoxy]-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 177280014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).