[(3R,5S)-1-[(2S)-2-[11-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] [2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl] hydrogen phosphate

C68H85F2N11O17P2S2 — CID 162642592

About [(3R,5S)-1-[(2S)-2-[11-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] [2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl] hydrogen phosphate

[(3R,5S)-1-[(2S)-2-[11-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] [2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 162642592) has the molecular formula C68H85F2N11O17P2S2 and a molecular weight of 1492.57 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-[11-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] [2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(2S)-2-[11-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] [2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 162642592
• Molecular Formula: C68H85F2N11O17P2S2
• Molecular Weight: 1492.57 g/mol
• Exact Mass: 1491.50
• IUPAC Name: [(3R,5S)-1-[(2S)-2-[11-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] [2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](OP(=O)(O)OP(=O)(O)OCCNC(=O)CCCCCN3C(=O)C=CC3=O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)c2cc3c(cc2CS(C)(=O)=O)-c2cn(C)c(=O)c4[nH]cc(c24)CN3c2ncc(F)cc2F)C(C)(C)C)cc1
• InChI: InChI=1S/C68H85F2N11O17P2S2/c1-42-61(101-41-76-42)44-22-20-43(21-23-44)34-75-65(87)54-32-48(97-100(92,93)98-99(90,91)96-29-27-71-55(82)18-15-13-17-28-79-57(84)24-25-58(79)85)38-81(54)67(89)62(68(2,3)4)77-56(83)19-14-11-9-7-8-10-12-16-26-72-64(86)49-33-53-50(30-45(49)40-102(6,94)95)51-39-78(5)66(88)60-59(51)46(35-73-60)37-80(53)63-52(70)31-47(69)36-74-63/h20-25,30-31,33,35-36,39,41,48,54,62,73H,7-19,26-29,32,34,37-38,40H2,1-6H3,(H,71,82)(H,72,86)(H,75,87)(H,77,83)(H,90,91)(H,92,93)/t48-,54+,62-/m1/s1
• InChIKey: SEILIWDWNYTJFI-UOJLPHGUSA-N
• XLogP: 8.74
• TPSA: 377.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 35
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1492.57
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-2-[11-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] [2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [(3R,5S)-1-[(2S)-2-[11-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] [2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl] hydrogen phosphate (CID 162642592) is [(3R,5S)-1-[(2S)-2-[11-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] [2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [(3R,5S)-1-[(2S)-2-[11-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] [2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [(3R,5S)-1-[(2S)-2-[11-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] [2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl] hydrogen phosphate is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](OP(=O)(O)OP(=O)(O)OCCNC(=O)CCCCCN3C(=O)C=CC3=O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)c2cc3c(cc2CS(C)(=O)=O)-c2cn(C)c(=O)c4[nH]cc(c24)CN3c2ncc(F)cc2F)C(C)(C)C)cc1.

What is the InChIKey of [(3R,5S)-1-[(2S)-2-[11-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] [2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is SEILIWDWNYTJFI-UOJLPHGUSA-N. The full InChI is InChI=1S/C68H85F2N11O17P2S2/c1-42-61(101-41-76-42)44-22-20-43(21-23-44)34-75-65(87)54-32-48(97-100(92,93)98-99(90,91)96-29-27-71-55(82)18-15-13-17-28-79-57(84)24-25-58(79)85)38-81(54)67(89)62(68(2,3)4)77-56(83)19-14-11-9-7-8-10-12-16-26-72-64(86)49-33-53-50(30-45(49)40-102(6,94)95)51-39-78(5)66(88)60-59(51)46(35-73-60)37-80(53)63-52(70)31-47(69)36-74-63/h20-25,30-31,33,35-36,39,41,48,54,62,73H,7-19,26-29,32,34,37-38,40H2,1-6H3,(H,71,82)(H,72,86)(H,75,87)(H,77,83)(H,90,91)(H,92,93)/t48-,54+,62-/m1/s1.

What are the key properties of [(3R,5S)-1-[(2S)-2-[11-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] [2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl] hydrogen phosphate?

[(3R,5S)-1-[(2S)-2-[11-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] [2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 1492.57 g/mol, XLogP of 8.74, 35 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[(2S)-2-[11-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] [2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 162642592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).