(1R,2S,5S)-N-[(2S)-4,4-difluoro-1-[[(1R)-2-methylcyclohexyl]amino]-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

C34H60F2N6O6S — CID 70337943

About (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-[[(1R)-2-methylcyclohexyl]amino]-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-[[(1R)-2-methylcyclohexyl]amino]-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 70337943) has the molecular formula C34H60F2N6O6S and a molecular weight of 718.95 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-[[(1R)-2-methylcyclohexyl]amino]-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-[[(1R)-2-methylcyclohexyl]amino]-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: 70337943
• Molecular Formula: C34H60F2N6O6S
• Molecular Weight: 718.95 g/mol
• Exact Mass: 718.43
• IUPAC Name: (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-[[(1R)-2-methylcyclohexyl]amino]-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: CC1CCCC[C@H]1NC(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C34H60F2N6O6S/c1-19-14-12-13-15-21(19)37-28(43)22(16-24(35)36)38-29(44)26-25-20(34(25,8)9)17-42(26)30(45)27(33(5,6)7)40-31(46)39-23(32(2,3)4)18-41(10)49(11,47)48/h19-27H,12-18H2,1-11H3,(H,37,43)(H,38,44)(H2,39,40,46)/t19?,20-,21+,22-,23+,25-,26-,27+/m0/s1
• InChIKey: IBQCDPOOLSKZTQ-TVFIIFKOSA-N
• XLogP: 3.32
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.95
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-[[(1R)-2-methylcyclohexyl]amino]-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-[[(1R)-2-methylcyclohexyl]amino]-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 70337943) is (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-[[(1R)-2-methylcyclohexyl]amino]-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-[[(1R)-2-methylcyclohexyl]amino]-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-[[(1R)-2-methylcyclohexyl]amino]-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 CC1CCCC[C@H]1NC(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-[[(1R)-2-methylcyclohexyl]amino]-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 IBQCDPOOLSKZTQ-TVFIIFKOSA-N. The full InChI is InChI=1S/C34H60F2N6O6S/c1-19-14-12-13-15-21(19)37-28(43)22(16-24(35)36)38-29(44)26-25-20(34(25,8)9)17-42(26)30(45)27(33(5,6)7)40-31(46)39-23(32(2,3)4)18-41(10)49(11,47)48/h19-27H,12-18H2,1-11H3,(H,37,43)(H,38,44)(H2,39,40,46)/t19?,20-,21+,22-,23+,25-,26-,27+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-[[(1R)-2-methylcyclohexyl]amino]-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-[[(1R)-2-methylcyclohexyl]amino]-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 718.95 g/mol, XLogP of 3.32, 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-[(2S)-4,4-difluoro-1-[[(1R)-2-methylcyclohexyl]amino]-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 70337943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).