[[[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[3-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]pentoxy]propyl]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

C73H94F2N7O17P — CID 169040429

About [[[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[3-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]pentoxy]propyl]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-[3-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]pentoxy]propyl]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 169040429) has the molecular formula C73H94F2N7O17P and a molecular weight of 1410.56 g/mol. Its IUPAC name is [[[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[3-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]pentoxy]propyl]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-[3-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]pentoxy]propyl]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: 169040429
• Molecular Formula: C73H94F2N7O17P
• Molecular Weight: 1410.56 g/mol
• Exact Mass: 1409.64
• IUPAC Name: [[[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[3-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]pentoxy]propyl]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(CCCOCCCCCOCCCc2ccc4c(c2)n(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/C73H94F2N7O17P/c1-46(51-25-28-54(29-26-51)73(74,75)100(92,98-44-96-68(89)71(3,4)5)99-45-97-69(90)72(6,7)8)40-63(85)77-56-30-27-52-18-13-19-53-42-60(82(64(52)53)67(56)88)66(87)78-55(31-34-61(76)83)47(2)95-43-50-22-20-48(21-23-50)16-14-38-93-36-11-10-12-37-94-39-15-17-49-24-32-57-59(41-49)80(9)70(91)81(57)58-33-35-62(84)79-65(58)86/h13,18-26,28-29,32,40-41,47,55-56,58,60H,10-12,14-17,27,30-31,33-39,42-45H2,1-9H3,(H2,76,83)(H,77,85)(H,78,87)(H,79,84,86)/b46-40+/t47-,55+,56+,58?,60+/m1/s1
• InChIKey: CLQVTRTXYHWRJU-CHQRTEIESA-N
• XLogP: 9.60
• TPSA: 310.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 35
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1410.56
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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-[3-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]pentoxy]propyl]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-[3-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]pentoxy]propyl]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 169040429) is [[[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[3-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]pentoxy]propyl]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-[3-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]pentoxy]propyl]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-[3-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]pentoxy]propyl]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(CCCOCCCCCOCCCc2ccc4c(c2)n(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-[3-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]pentoxy]propyl]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 CLQVTRTXYHWRJU-CHQRTEIESA-N. The full InChI is InChI=1S/C73H94F2N7O17P/c1-46(51-25-28-54(29-26-51)73(74,75)100(92,98-44-96-68(89)71(3,4)5)99-45-97-69(90)72(6,7)8)40-63(85)77-56-30-27-52-18-13-19-53-42-60(82(64(52)53)67(56)88)66(87)78-55(31-34-61(76)83)47(2)95-43-50-22-20-48(21-23-50)16-14-38-93-36-11-10-12-37-94-39-15-17-49-24-32-57-59(41-49)80(9)70(91)81(57)58-33-35-62(84)79-65(58)86/h13,18-26,28-29,32,40-41,47,55-56,58,60H,10-12,14-17,27,30-31,33-39,42-45H2,1-9H3,(H2,76,83)(H,77,85)(H,78,87)(H,79,84,86)/b46-40+/t47-,55+,56+,58?,60+/m1/s1.

What are the key properties of [[[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[3-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]pentoxy]propyl]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-[3-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]pentoxy]propyl]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 1410.56 g/mol, XLogP of 9.60, 35 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[3-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]pentoxy]propyl]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 169040429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).