(1R,2S,5S)-N-[(2S)-4,4-difluoro-1-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]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

C36H56F2N6O7S — CID 59833150

About (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]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,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]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 59833150) has the molecular formula C36H56F2N6O7S and a molecular weight of 754.94 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]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,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]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: 59833150
• Molecular Formula: C36H56F2N6O7S
• Molecular Weight: 754.94 g/mol
• Exact Mass: 754.39
• IUPAC Name: (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]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: 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)N[C@@H]1c3ccccc3C[C@@H]1O)C2(C)C)C(C)(C)C)C(C)(C)C)S(C)(=O)=O
• InChI: InChI=1S/C36H56F2N6O7S/c1-34(2,3)24(18-43(9)52(10,50)51)40-33(49)42-29(35(4,5)6)32(48)44-17-21-26(36(21,7)8)28(44)31(47)39-22(16-25(37)38)30(46)41-27-20-14-12-11-13-19(20)15-23(27)45/h11-14,21-29,45H,15-18H2,1-10H3,(H,39,47)(H,41,46)(H2,40,42,49)/t21-,22-,23-,24+,26-,27+,28-,29+/m0/s1
• InChIKey: DPKSDYNGWKCDPO-KKJGCZMZSA-N
• XLogP: 2.40
• TPSA: 177.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.94
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]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,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]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 59833150) is (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]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,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]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,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]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 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)N[C@@H]1c3ccccc3C[C@@H]1O)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-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]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 DPKSDYNGWKCDPO-KKJGCZMZSA-N. The full InChI is InChI=1S/C36H56F2N6O7S/c1-34(2,3)24(18-43(9)52(10,50)51)40-33(49)42-29(35(4,5)6)32(48)44-17-21-26(36(21,7)8)28(44)31(47)39-22(16-25(37)38)30(46)41-27-20-14-12-11-13-19(20)15-23(27)45/h11-14,21-29,45H,15-18H2,1-10H3,(H,39,47)(H,41,46)(H2,40,42,49)/t21-,22-,23-,24+,26-,27+,28-,29+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]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,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]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 754.94 g/mol, XLogP of 2.40, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]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 59833150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).