methyl 4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate

C44H57F2N7O8 — CID 11388826

About methyl 4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate

methyl 4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate (PubChem CID 11388826) has the molecular formula C44H57F2N7O8 and a molecular weight of 849.98 g/mol. Its IUPAC name is methyl 4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-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-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate
• PubChem CID: 11388826
• Molecular Formula: C44H57F2N7O8
• Molecular Weight: 849.98 g/mol
• Exact Mass: 849.42
• IUPAC Name: methyl 4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-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]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)N[C@H](CN2C(=O)c4ccncc4C2=O)C(C)(C)C)C2CCCCC2)C3(C)C)cc1
• InChI: InChI=1S/C44H57F2N7O8/c1-43(2,3)31(23-53-38(56)27-17-18-47-21-28(27)39(53)57)50-42(60)51-34(25-10-8-7-9-11-25)40(58)52-22-29-33(44(29,4)5)35(52)37(55)49-30(20-32(45)46)36(54)48-19-16-24-12-14-26(15-13-24)41(59)61-6/h12-15,17-18,21,25,29-35H,7-11,16,19-20,22-23H2,1-6H3,(H,48,54)(H,49,55)(H2,50,51,60)/t29-,30-,31+,33-,34-,35-/m0/s1
• InChIKey: RZPLUWNZEQBURH-MNGVGIAMSA-N
• XLogP: 4.11
• TPSA: 196.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	849.98
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-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-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate (CID 11388826) is methyl 4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-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-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-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-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-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]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)N[C@H](CN2C(=O)c4ccncc4C2=O)C(C)(C)C)C2CCCCC2)C3(C)C)cc1.

What is the InChIKey of methyl 4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate?

The InChIKey is RZPLUWNZEQBURH-MNGVGIAMSA-N. The full InChI is InChI=1S/C44H57F2N7O8/c1-43(2,3)31(23-53-38(56)27-17-18-47-21-28(27)39(53)57)50-42(60)51-34(25-10-8-7-9-11-25)40(58)52-22-29-33(44(29,4)5)35(52)37(55)49-30(20-32(45)46)36(54)48-19-16-24-12-14-26(15-13-24)41(59)61-6/h12-15,17-18,21,25,29-35H,7-11,16,19-20,22-23H2,1-6H3,(H,48,54)(H,49,55)(H2,50,51,60)/t29-,30-,31+,33-,34-,35-/m0/s1.

What are the key properties of methyl 4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate?

methyl 4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate has a molecular weight of 849.98 g/mol, XLogP of 4.11, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate is sourced from PubChem (CID 11388826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).