(1R,2S,5S)-N-[(2S)-4,4-difluoro-1-oxo-1-(1-phenylethylamino)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

C34H54F2N6O6S — CID 11763987

About (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-oxo-1-(1-phenylethylamino)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-(1-phenylethylamino)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 11763987) has the molecular formula C34H54F2N6O6S and a molecular weight of 712.91 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-oxo-1-(1-phenylethylamino)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-(1-phenylethylamino)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: 11763987
• Molecular Formula: C34H54F2N6O6S
• Molecular Weight: 712.91 g/mol
• Exact Mass: 712.38
• IUPAC Name: (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-oxo-1-(1-phenylethylamino)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(NC(=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](CNS(C)(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C)c1ccccc1
• InChI: InChI=1S/C34H54F2N6O6S/c1-19(20-14-12-11-13-15-20)38-28(43)22(16-24(35)36)39-29(44)26-25-21(34(25,8)9)18-42(26)30(45)27(33(5,6)7)41-31(46)40-23(32(2,3)4)17-37-49(10,47)48/h11-15,19,21-27,37H,16-18H2,1-10H3,(H,38,43)(H,39,44)(H2,40,41,46)/t19?,21-,22-,23+,25-,26-,27+/m0/s1
• InChIKey: BQFHUBDCQIPXQI-SOFYZVQMSA-N
• XLogP: 3.16
• TPSA: 165.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.91
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-oxo-1-(1-phenylethylamino)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-(1-phenylethylamino)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 11763987) is (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-oxo-1-(1-phenylethylamino)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-(1-phenylethylamino)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-(1-phenylethylamino)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(NC(=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](CNS(C)(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C)c1ccccc1.

What is the InChIKey of (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-oxo-1-(1-phenylethylamino)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 BQFHUBDCQIPXQI-SOFYZVQMSA-N. The full InChI is InChI=1S/C34H54F2N6O6S/c1-19(20-14-12-11-13-15-20)38-28(43)22(16-24(35)36)39-29(44)26-25-21(34(25,8)9)18-42(26)30(45)27(33(5,6)7)41-31(46)40-23(32(2,3)4)17-37-49(10,47)48/h11-15,19,21-27,37H,16-18H2,1-10H3,(H,38,43)(H,39,44)(H2,40,41,46)/t19?,21-,22-,23+,25-,26-,27+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-oxo-1-(1-phenylethylamino)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-(1-phenylethylamino)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 712.91 g/mol, XLogP of 3.16, 13 rotatable bonds, 5 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-oxo-1-(1-phenylethylamino)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 11763987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).