(1R,2S,5S)-N-[(2S)-4,4-difluoro-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(methanesulfonamido)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C32H51F2N7O6S — CID 11468153

About (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(methanesulfonamido)-3,3-dimethylbutan-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-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(methanesulfonamido)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 11468153) has the molecular formula C32H51F2N7O6S and a molecular weight of 699.87 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(methanesulfonamido)-3,3-dimethylbutan-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-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(methanesulfonamido)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 11468153
• Molecular Formula: C32H51F2N7O6S
• Molecular Weight: 699.87 g/mol
• Exact Mass: 699.36
• IUPAC Name: (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(methanesulfonamido)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)N[C@H](CNS(C)(=O)=O)C(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCc1ccccn1)C2(C)C
• InChI: InChI=1S/C32H51F2N7O6S/c1-30(2,3)21(16-37-48(9,46)47)39-29(45)40-25(31(4,5)6)28(44)41-17-19-23(32(19,7)8)24(41)27(43)38-20(14-22(33)34)26(42)36-15-18-12-10-11-13-35-18/h10-13,19-25,37H,14-17H2,1-9H3,(H,36,42)(H,38,43)(H2,39,40,45)/t19-,20-,21+,23-,24-,25+/m0/s1
• InChIKey: AVFVYGYDVLMCBR-ZEXXAEPKSA-N
• XLogP: 2.00
• TPSA: 178.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.87
LogP ≤ 5	2.00
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-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(methanesulfonamido)-3,3-dimethylbutan-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-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(methanesulfonamido)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 11468153) is (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(methanesulfonamido)-3,3-dimethylbutan-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-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(methanesulfonamido)-3,3-dimethylbutan-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-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(methanesulfonamido)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](NC(=O)N[C@H](CNS(C)(=O)=O)C(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCc1ccccn1)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(methanesulfonamido)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is AVFVYGYDVLMCBR-ZEXXAEPKSA-N. The full InChI is InChI=1S/C32H51F2N7O6S/c1-30(2,3)21(16-37-48(9,46)47)39-29(45)40-25(31(4,5)6)28(44)41-17-19-23(32(19,7)8)24(41)27(43)38-20(14-22(33)34)26(42)36-15-18-12-10-11-13-35-18/h10-13,19-25,37H,14-17H2,1-9H3,(H,36,42)(H,38,43)(H2,39,40,45)/t19-,20-,21+,23-,24-,25+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(methanesulfonamido)-3,3-dimethylbutan-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-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(methanesulfonamido)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 699.87 g/mol, XLogP of 2.00, 13 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-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(methanesulfonamido)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 11468153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).