(1R,2S,5S)-N-[(2S)-1-[[(1R,2R)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]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

C36H58F2N6O6S — CID 70337905

About (1R,2S,5S)-N-[(2S)-1-[[(1R,2R)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]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-[[(1R,2R)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]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 70337905) has the molecular formula C36H58F2N6O6S and a molecular weight of 740.96 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-1-[[(1R,2R)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]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-[[(1R,2R)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]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: 70337905
• Molecular Formula: C36H58F2N6O6S
• Molecular Weight: 740.96 g/mol
• Exact Mass: 740.41
• IUPAC Name: (1R,2S,5S)-N-[(2S)-1-[[(1R,2R)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]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[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]1C[C@@H]1C1C=CC=CC1)C2(C)C)C(C)(C)C)C(C)(C)C)S(C)(=O)=O
• InChI: InChI=1S/C36H58F2N6O6S/c1-34(2,3)25(19-43(9)51(10,49)50)41-33(48)42-29(35(4,5)6)32(47)44-18-22-27(36(22,7)8)28(44)31(46)40-24(17-26(37)38)30(45)39-23-16-21(23)20-14-12-11-13-15-20/h11-14,20-29H,15-19H2,1-10H3,(H,39,45)(H,40,46)(H2,41,42,48)/t20?,21-,22+,23-,24+,25-,27+,28+,29-/m1/s1
• InChIKey: CWYZGFZTFKZEME-ICTRKXJASA-N
• XLogP: 3.27
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.96
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(2S)-1-[[(1R,2R)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]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-[[(1R,2R)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]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 70337905) is (1R,2S,5S)-N-[(2S)-1-[[(1R,2R)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]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-[[(1R,2R)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]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-[[(1R,2R)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]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[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]1C[C@@H]1C1C=CC=CC1)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)-1-[[(1R,2R)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]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 CWYZGFZTFKZEME-ICTRKXJASA-N. The full InChI is InChI=1S/C36H58F2N6O6S/c1-34(2,3)25(19-43(9)51(10,49)50)41-33(48)42-29(35(4,5)6)32(47)44-18-22-27(36(22,7)8)28(44)31(46)40-24(17-26(37)38)30(45)39-23-16-21(23)20-14-12-11-13-15-20/h11-14,20-29H,15-19H2,1-10H3,(H,39,45)(H,40,46)(H2,41,42,48)/t20?,21-,22+,23-,24+,25-,27+,28+,29-/m1/s1.

What are the key properties of (1R,2S,5S)-N-[(2S)-1-[[(1R,2R)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]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-[[(1R,2R)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]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 740.96 g/mol, XLogP of 3.27, 13 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)-1-[[(1R,2R)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]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 70337905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).