(1R,2S,5S)-N-[(2S)-4,4-difluoro-1-(3-imidazol-1-ylpropylamino)-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C33H56F2N8O6S — CID 59833109

About (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-(3-imidazol-1-ylpropylamino)-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(2S)-4,4-difluoro-1-(3-imidazol-1-ylpropylamino)-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 59833109) has the molecular formula C33H56F2N8O6S and a molecular weight of 730.92 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-(3-imidazol-1-ylpropylamino)-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-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-[(2S)-4,4-difluoro-1-(3-imidazol-1-ylpropylamino)-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 59833109
• Molecular Formula: C33H56F2N8O6S
• Molecular Weight: 730.92 g/mol
• Exact Mass: 730.40
• IUPAC Name: (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-(3-imidazol-1-ylpropylamino)-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCCn1ccnc1)C2(C)C)C(C)(C)C)C(C)(C)C)S(C)(=O)=O
• InChI: InChI=1S/C33H56F2N8O6S/c1-31(2,3)22(18-41(9)50(10,48)49)39-30(47)40-26(32(4,5)6)29(46)43-17-20-24(33(20,7)8)25(43)28(45)38-21(16-23(34)35)27(44)37-12-11-14-42-15-13-36-19-42/h13,15,19-26H,11-12,14,16-18H2,1-10H3,(H,37,44)(H,38,45)(H2,39,40,47)/t20-,21-,22+,24-,25-,26+/m0/s1
• InChIKey: SZCJOCNNUDNGLZ-NBYRPLIXSA-N
• XLogP: 2.03
• TPSA: 174.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.92
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-(3-imidazol-1-ylpropylamino)-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-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-[(2S)-4,4-difluoro-1-(3-imidazol-1-ylpropylamino)-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 59833109) is (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-(3-imidazol-1-ylpropylamino)-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-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-[(2S)-4,4-difluoro-1-(3-imidazol-1-ylpropylamino)-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-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-[(2S)-4,4-difluoro-1-(3-imidazol-1-ylpropylamino)-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCCn1ccnc1)C2(C)C)C(C)(C)C)C(C)(C)C)S(C)(=O)=O.

What is the InChIKey of (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-(3-imidazol-1-ylpropylamino)-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is SZCJOCNNUDNGLZ-NBYRPLIXSA-N. The full InChI is InChI=1S/C33H56F2N8O6S/c1-31(2,3)22(18-41(9)50(10,48)49)39-30(47)40-26(32(4,5)6)29(46)43-17-20-24(33(20,7)8)25(43)28(45)38-21(16-23(34)35)27(44)37-12-11-14-42-15-13-36-19-42/h13,15,19-26H,11-12,14,16-18H2,1-10H3,(H,37,44)(H,38,45)(H2,39,40,47)/t20-,21-,22+,24-,25-,26+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-(3-imidazol-1-ylpropylamino)-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(2S)-4,4-difluoro-1-(3-imidazol-1-ylpropylamino)-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 730.92 g/mol, XLogP of 2.03, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-(3-imidazol-1-ylpropylamino)-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 59833109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).