(1R,2S,5S)-N-[(2S)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-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

C34H63F2N7O6S — CID 59833156

About (1R,2S,5S)-N-[(2S)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-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)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-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 59833156) has the molecular formula C34H63F2N7O6S and a molecular weight of 735.98 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-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)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-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: 59833156
• Molecular Formula: C34H63F2N7O6S
• Molecular Weight: 735.98 g/mol
• Exact Mass: 735.45
• IUPAC Name: (1R,2S,5S)-N-[(2S)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-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)CC(C)(C)CNC(=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/C34H63F2N7O6S/c1-31(2,3)22(17-42(13)50(14,48)49)39-30(47)40-26(32(4,5)6)29(46)43-16-20-24(34(20,9)10)25(43)28(45)38-21(15-23(35)36)27(44)37-18-33(7,8)19-41(11)12/h20-26H,15-19H2,1-14H3,(H,37,44)(H,38,45)(H2,39,40,47)/t20-,21-,22+,24-,25-,26+/m0/s1
• InChIKey: QRTGHWLEGHGPCW-NBYRPLIXSA-N
• XLogP: 2.33
• TPSA: 160.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	735.98
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(2S)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-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)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-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 59833156) is (1R,2S,5S)-N-[(2S)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-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)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-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)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-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)CC(C)(C)CNC(=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)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-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 QRTGHWLEGHGPCW-NBYRPLIXSA-N. The full InChI is InChI=1S/C34H63F2N7O6S/c1-31(2,3)22(17-42(13)50(14,48)49)39-30(47)40-26(32(4,5)6)29(46)43-16-20-24(34(20,9)10)25(43)28(45)38-21(15-23(35)36)27(44)37-18-33(7,8)19-41(11)12/h20-26H,15-19H2,1-14H3,(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)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-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)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-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 735.98 g/mol, XLogP of 2.33, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(2S)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-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 59833156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).