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

C45H58F2N6O8 — CID 58766794

About methyl 4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(3S)-3-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-4,4-dimethylpentanoyl]amino]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-[[(3S)-3-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-4,4-dimethylpentanoyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate (PubChem CID 58766794) has the molecular formula C45H58F2N6O8 and a molecular weight of 848.99 g/mol. Its IUPAC name is methyl 4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(3S)-3-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-4,4-dimethylpentanoyl]amino]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-[[(3S)-3-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-4,4-dimethylpentanoyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate
• PubChem CID: 58766794
• Molecular Formula: C45H58F2N6O8
• Molecular Weight: 848.99 g/mol
• Exact Mass: 848.43
• IUPAC Name: methyl 4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(3S)-3-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-4,4-dimethylpentanoyl]amino]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)C[C@H](CN2C(=O)c4ccncc4C2=O)C(C)(C)C)C2CCCCC2)C3(C)C)cc1
• InChI: InChI=1S/C45H58F2N6O8/c1-44(2,3)28(23-53-40(57)29-17-18-48-22-30(29)41(53)58)20-34(54)51-36(26-10-8-7-9-11-26)42(59)52-24-31-35(45(31,4)5)37(52)39(56)50-32(21-33(46)47)38(55)49-19-16-25-12-14-27(15-13-25)43(60)61-6/h12-15,17-18,22,26,28,31-33,35-37H,7-11,16,19-21,23-24H2,1-6H3,(H,49,55)(H,50,56)(H,51,54)/t28-,31+,32+,35+,36+,37+/m1/s1
• InChIKey: KQGLZXKUGDRXRJ-LLADARTCSA-N
• XLogP: 4.56
• TPSA: 184.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	848.99
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
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-[[(3S)-3-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-4,4-dimethylpentanoyl]amino]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-[[(3S)-3-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-4,4-dimethylpentanoyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate (CID 58766794) is methyl 4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(3S)-3-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-4,4-dimethylpentanoyl]amino]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-[[(3S)-3-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-4,4-dimethylpentanoyl]amino]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-[[(3S)-3-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-4,4-dimethylpentanoyl]amino]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)C[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-[[(3S)-3-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-4,4-dimethylpentanoyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate?

The InChIKey is KQGLZXKUGDRXRJ-LLADARTCSA-N. The full InChI is InChI=1S/C45H58F2N6O8/c1-44(2,3)28(23-53-40(57)29-17-18-48-22-30(29)41(53)58)20-34(54)51-36(26-10-8-7-9-11-26)42(59)52-24-31-35(45(31,4)5)37(52)39(56)50-32(21-33(46)47)38(55)49-19-16-25-12-14-27(15-13-25)43(60)61-6/h12-15,17-18,22,26,28,31-33,35-37H,7-11,16,19-21,23-24H2,1-6H3,(H,49,55)(H,50,56)(H,51,54)/t28-,31+,32+,35+,36+,37+/m1/s1.

What are the key properties of methyl 4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(3S)-3-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-4,4-dimethylpentanoyl]amino]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-[[(3S)-3-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-4,4-dimethylpentanoyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate has a molecular weight of 848.99 g/mol, XLogP of 4.56, 16 rotatable bonds, 3 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-[[(3S)-3-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-4,4-dimethylpentanoyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate is sourced from PubChem (CID 58766794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).