2-[5-[(2Z,4Z,6Z)-7-chloro-6-[2-[4-[[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]-2-[[methyl(3-sulfopropanoyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]octa-2,4,6-trien-3-yl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

C76H86ClFN11O16S2+ — CID 167085538

About 2-[5-[(2Z,4Z,6Z)-7-chloro-6-[2-[4-[[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]-2-[[methyl(3-sulfopropanoyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]octa-2,4,6-trien-3-yl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

2-[5-[(2Z,4Z,6Z)-7-chloro-6-[2-[4-[[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]-2-[[methyl(3-sulfopropanoyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]octa-2,4,6-trien-3-yl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 167085538) has the molecular formula C76H86ClFN11O16S2+ and a molecular weight of 1528.17 g/mol. Its IUPAC name is 2-[5-[(2Z,4Z,6Z)-7-chloro-6-[2-[4-[[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]-2-[[methyl(3-sulfopropanoyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]octa-2,4,6-trien-3-yl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[5-[(2Z,4Z,6Z)-7-chloro-6-[2-[4-[[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]-2-[[methyl(3-sulfopropanoyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]octa-2,4,6-trien-3-yl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 167085538
• Molecular Formula: C76H86ClFN11O16S2+
• Molecular Weight: 1528.17 g/mol
• Exact Mass: 1526.54
• IUPAC Name: 2-[5-[(2Z,4Z,6Z)-7-chloro-6-[2-[4-[[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]-2-[[methyl(3-sulfopropanoyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]octa-2,4,6-trien-3-yl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• SMILES: C/C=C(/C=C\C(OCCN1CC[N+](C)(Cc2ccc(NC(=O)CNC(=O)C(NC(=O)CCOCCN3C(=O)C=CC3=O)C(C)C)cc2CN(C)C(=O)CCS(=O)(=O)O)CC1)=C(/C)Cl)c1c(-c2ccc(F)cc2)sc2ncnc(OC(Cc3ccccc3OCc3ccnc(-c4ccccc4OC)n3)C(=O)O)c12
• InChI: InChI=1S/C76H85ClFN11O16S2/c1-8-50(68-69-74(81-47-82-75(69)106-71(68)51-17-21-55(78)22-18-51)105-62(76(96)97)42-52-13-9-11-15-60(52)104-46-57-27-30-79-72(84-57)58-14-10-12-16-61(58)101-7)20-24-59(49(4)77)103-39-33-87-31-35-89(6,36-32-87)45-53-19-23-56(41-54(53)44-86(5)65(92)29-40-107(98,99)100)83-64(91)43-80-73(95)70(48(2)3)85-63(90)28-37-102-38-34-88-66(93)25-26-67(88)94/h8-27,30,41,47-48,62,70H,28-29,31-40,42-46H2,1-7H3,(H4-,80,83,85,90,91,95,96,97,98,99,100)/p+1/b24-20-,50-8-,59-49-
• InChIKey: XIPGVKOXBNRNMS-SEMMSKPKSA-O
• XLogP: 8.79
• TPSA: 337.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 37
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1528.17
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2Z,4Z,6Z)-7-chloro-6-[2-[4-[[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]-2-[[methyl(3-sulfopropanoyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]octa-2,4,6-trien-3-yl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 2-[5-[(2Z,4Z,6Z)-7-chloro-6-[2-[4-[[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]-2-[[methyl(3-sulfopropanoyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]octa-2,4,6-trien-3-yl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 167085538) is 2-[5-[(2Z,4Z,6Z)-7-chloro-6-[2-[4-[[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]-2-[[methyl(3-sulfopropanoyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]octa-2,4,6-trien-3-yl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-[5-[(2Z,4Z,6Z)-7-chloro-6-[2-[4-[[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]-2-[[methyl(3-sulfopropanoyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]octa-2,4,6-trien-3-yl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 2-[5-[(2Z,4Z,6Z)-7-chloro-6-[2-[4-[[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]-2-[[methyl(3-sulfopropanoyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]octa-2,4,6-trien-3-yl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is C/C=C(/C=C\C(OCCN1CC[N+](C)(Cc2ccc(NC(=O)CNC(=O)C(NC(=O)CCOCCN3C(=O)C=CC3=O)C(C)C)cc2CN(C)C(=O)CCS(=O)(=O)O)CC1)=C(/C)Cl)c1c(-c2ccc(F)cc2)sc2ncnc(OC(Cc3ccccc3OCc3ccnc(-c4ccccc4OC)n3)C(=O)O)c12.

What is the InChIKey of 2-[5-[(2Z,4Z,6Z)-7-chloro-6-[2-[4-[[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]-2-[[methyl(3-sulfopropanoyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]octa-2,4,6-trien-3-yl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The InChIKey is XIPGVKOXBNRNMS-SEMMSKPKSA-O. The full InChI is InChI=1S/C76H85ClFN11O16S2/c1-8-50(68-69-74(81-47-82-75(69)106-71(68)51-17-21-55(78)22-18-51)105-62(76(96)97)42-52-13-9-11-15-60(52)104-46-57-27-30-79-72(84-57)58-14-10-12-16-61(58)101-7)20-24-59(49(4)77)103-39-33-87-31-35-89(6,36-32-87)45-53-19-23-56(41-54(53)44-86(5)65(92)29-40-107(98,99)100)83-64(91)43-80-73(95)70(48(2)3)85-63(90)28-37-102-38-34-88-66(93)25-26-67(88)94/h8-27,30,41,47-48,62,70H,28-29,31-40,42-46H2,1-7H3,(H4-,80,83,85,90,91,95,96,97,98,99,100)/p+1/b24-20-,50-8-,59-49-.

What are the key properties of 2-[5-[(2Z,4Z,6Z)-7-chloro-6-[2-[4-[[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]-2-[[methyl(3-sulfopropanoyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]octa-2,4,6-trien-3-yl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

2-[5-[(2Z,4Z,6Z)-7-chloro-6-[2-[4-[[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]-2-[[methyl(3-sulfopropanoyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]octa-2,4,6-trien-3-yl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 1528.17 g/mol, XLogP of 8.79, 37 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2Z,4Z,6Z)-7-chloro-6-[2-[4-[[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]-2-[[methyl(3-sulfopropanoyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]octa-2,4,6-trien-3-yl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 167085538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).