(1R,2S,5S)-N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-4,4-difluoro-1-oxobutan-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

C34H53ClF2N6O6S — CID 11399982

About (1R,2S,5S)-N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-4,4-difluoro-1-oxobutan-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)-1-[1-(4-chlorophenyl)ethylamino]-4,4-difluoro-1-oxobutan-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 11399982) has the molecular formula C34H53ClF2N6O6S and a molecular weight of 747.35 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-4,4-difluoro-1-oxobutan-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)-1-[1-(4-chlorophenyl)ethylamino]-4,4-difluoro-1-oxobutan-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: 11399982
• Molecular Formula: C34H53ClF2N6O6S
• Molecular Weight: 747.35 g/mol
• Exact Mass: 746.34
• IUPAC Name: (1R,2S,5S)-N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-4,4-difluoro-1-oxobutan-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)c1ccc(Cl)cc1
• InChI: InChI=1S/C34H53ClF2N6O6S/c1-18(19-11-13-20(35)14-12-19)39-28(44)22(15-24(36)37)40-29(45)26-25-21(34(25,8)9)17-43(26)30(46)27(33(5,6)7)42-31(47)41-23(32(2,3)4)16-38-50(10,48)49/h11-14,18,21-27,38H,15-17H2,1-10H3,(H,39,44)(H,40,45)(H2,41,42,47)/t18?,21-,22-,23+,25-,26-,27+/m0/s1
• InChIKey: YPQZRCQKRNFNBV-VAZDUMRBSA-N
• XLogP: 3.82
• TPSA: 165.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	747.35
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-4,4-difluoro-1-oxobutan-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)-1-[1-(4-chlorophenyl)ethylamino]-4,4-difluoro-1-oxobutan-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 11399982) is (1R,2S,5S)-N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-4,4-difluoro-1-oxobutan-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)-1-[1-(4-chlorophenyl)ethylamino]-4,4-difluoro-1-oxobutan-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)-1-[1-(4-chlorophenyl)ethylamino]-4,4-difluoro-1-oxobutan-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)c1ccc(Cl)cc1.

What is the InChIKey of (1R,2S,5S)-N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-4,4-difluoro-1-oxobutan-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 YPQZRCQKRNFNBV-VAZDUMRBSA-N. The full InChI is InChI=1S/C34H53ClF2N6O6S/c1-18(19-11-13-20(35)14-12-19)39-28(44)22(15-24(36)37)40-29(45)26-25-21(34(25,8)9)17-43(26)30(46)27(33(5,6)7)42-31(47)41-23(32(2,3)4)16-38-50(10,48)49/h11-14,18,21-27,38H,15-17H2,1-10H3,(H,39,44)(H,40,45)(H2,41,42,47)/t18?,21-,22-,23+,25-,26-,27+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-4,4-difluoro-1-oxobutan-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)-1-[1-(4-chlorophenyl)ethylamino]-4,4-difluoro-1-oxobutan-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 747.35 g/mol, XLogP of 3.82, 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)-1-[1-(4-chlorophenyl)ethylamino]-4,4-difluoro-1-oxobutan-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 11399982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).