methyl 4-[2-[[(2S)-2-[[(2S)-3-[(2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate

C40H56F2N6O8S — CID 59833203

About methyl 4-[2-[[(2S)-2-[[(2S)-3-[(2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate

methyl 4-[2-[[(2S)-2-[[(2S)-3-[(2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate (PubChem CID 59833203) has the molecular formula C40H56F2N6O8S and a molecular weight of 818.98 g/mol. Its IUPAC name is methyl 4-[2-[[(2S)-2-[[(2S)-3-[(2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[[(2S)-2-[[(2S)-3-[(2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate
• PubChem CID: 59833203
• Molecular Formula: C40H56F2N6O8S
• Molecular Weight: 818.98 g/mol
• Exact Mass: 818.38
• IUPAC Name: methyl 4-[2-[[(2S)-2-[[(2S)-3-[(2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate
• SMILES: COC(=O)c1ccc(CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]2C3C(CN2C(=O)[C@@H](NC(=O)N[C@H](CNS(=O)(=O)c2ccccc2)C(C)C)C(C)(C)C)C3(C)C)cc1
• InChI: InChI=1S/C40H56F2N6O8S/c1-23(2)29(21-44-57(54,55)26-12-10-9-11-13-26)46-38(53)47-33(39(3,4)5)36(51)48-22-27-31(40(27,6)7)32(48)35(50)45-28(20-30(41)42)34(49)43-19-18-24-14-16-25(17-15-24)37(52)56-8/h9-17,23,27-33,44H,18-22H2,1-8H3,(H,43,49)(H,45,50)(H2,46,47,53)/t27?,28-,29+,31?,32-,33+/m0/s1
• InChIKey: QLJGKCXRZZAOBR-PMZLTYTISA-N
• XLogP: 3.47
• TPSA: 192.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	818.98
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[(2S)-2-[[(2S)-3-[(2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate?

The IUPAC name of methyl 4-[2-[[(2S)-2-[[(2S)-3-[(2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate (CID 59833203) is methyl 4-[2-[[(2S)-2-[[(2S)-3-[(2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate.

What is the SMILES notation for methyl 4-[2-[[(2S)-2-[[(2S)-3-[(2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate?

The canonical SMILES for methyl 4-[2-[[(2S)-2-[[(2S)-3-[(2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate is COC(=O)c1ccc(CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]2C3C(CN2C(=O)[C@@H](NC(=O)N[C@H](CNS(=O)(=O)c2ccccc2)C(C)C)C(C)(C)C)C3(C)C)cc1.

What is the InChIKey of methyl 4-[2-[[(2S)-2-[[(2S)-3-[(2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate?

The InChIKey is QLJGKCXRZZAOBR-PMZLTYTISA-N. The full InChI is InChI=1S/C40H56F2N6O8S/c1-23(2)29(21-44-57(54,55)26-12-10-9-11-13-26)46-38(53)47-33(39(3,4)5)36(51)48-22-27-31(40(27,6)7)32(48)35(50)45-28(20-30(41)42)34(49)43-19-18-24-14-16-25(17-15-24)37(52)56-8/h9-17,23,27-33,44H,18-22H2,1-8H3,(H,43,49)(H,45,50)(H2,46,47,53)/t27?,28-,29+,31?,32-,33+/m0/s1.

What are the key properties of methyl 4-[2-[[(2S)-2-[[(2S)-3-[(2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate?

methyl 4-[2-[[(2S)-2-[[(2S)-3-[(2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate has a molecular weight of 818.98 g/mol, XLogP of 3.47, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[[(2S)-2-[[(2S)-3-[(2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate is sourced from PubChem (CID 59833203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).