[[[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C70H88F2N7O16P — CID 155189289

About [[[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 155189289) has the molecular formula C70H88F2N7O16P and a molecular weight of 1352.48 g/mol. Its IUPAC name is [[[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 155189289
• Molecular Formula: C70H88F2N7O16P
• Molecular Weight: 1352.48 g/mol
• Exact Mass: 1351.60
• IUPAC Name: [[[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: C/C(=C\C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CCC(N)=O)[C@@H](C)OCc1ccc(CCCCCOCCCc2cccc4c2n(C)c(=O)n4C2CCC(=O)NC2=O)cc1)C3)c1ccc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C70H88F2N7O16P/c1-43(47-26-29-51(30-27-47)70(71,72)96(89,94-41-92-65(86)68(3,4)5)95-42-93-66(87)69(6,7)8)38-59(82)74-53-31-28-49-17-13-19-50-39-56(79(60(49)50)64(53)85)63(84)75-52(32-34-57(73)80)44(2)91-40-46-24-22-45(23-25-46)16-11-10-12-36-90-37-15-20-48-18-14-21-54-61(48)77(9)67(88)78(54)55-33-35-58(81)76-62(55)83/h13-14,17-19,21-27,29-30,38,44,52-53,55-56H,10-12,15-16,20,28,31-37,39-42H2,1-9H3,(H2,73,80)(H,74,82)(H,75,84)(H,76,81,83)/b43-38+/t44-,52+,53+,55?,56+/m1/s1
• InChIKey: XBRXUQAINWQWIZ-GDTWKYMWSA-N
• XLogP: 9.20
• TPSA: 301.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1352.48
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [[[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 155189289) is [[[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [[[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [[[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is C/C(=C\C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CCC(N)=O)[C@@H](C)OCc1ccc(CCCCCOCCCc2cccc4c2n(C)c(=O)n4C2CCC(=O)NC2=O)cc1)C3)c1ccc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc1.

What is the InChIKey of [[[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is XBRXUQAINWQWIZ-GDTWKYMWSA-N. The full InChI is InChI=1S/C70H88F2N7O16P/c1-43(47-26-29-51(30-27-47)70(71,72)96(89,94-41-92-65(86)68(3,4)5)95-42-93-66(87)69(6,7)8)38-59(82)74-53-31-28-49-17-13-19-50-39-56(79(60(49)50)64(53)85)63(84)75-52(32-34-57(73)80)44(2)91-40-46-24-22-45(23-25-46)16-11-10-12-36-90-37-15-20-48-18-14-21-54-61(48)77(9)67(88)78(54)55-33-35-58(81)76-62(55)83/h13-14,17-19,21-27,29-30,38,44,52-53,55-56H,10-12,15-16,20,28,31-37,39-42H2,1-9H3,(H2,73,80)(H,74,82)(H,75,84)(H,76,81,83)/b43-38+/t44-,52+,53+,55?,56+/m1/s1.

What are the key properties of [[[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

[[[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 1352.48 g/mol, XLogP of 9.20, 31 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 155189289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).