(2R)-2-[5-[3-chloro-4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-sulfophenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

C71H75ClFN10O15S2+ — CID 155320218

About (2R)-2-[5-[3-chloro-4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-sulfophenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

(2R)-2-[5-[3-chloro-4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-sulfophenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-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 155320218) has the molecular formula C71H75ClFN10O15S2+ and a molecular weight of 1427.02 g/mol. Its IUPAC name is (2R)-2-[5-[3-chloro-4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-sulfophenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-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: (2R)-2-[5-[3-chloro-4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-sulfophenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-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: 155320218
• Molecular Formula: C71H75ClFN10O15S2+
• Molecular Weight: 1427.02 g/mol
• Exact Mass: 1425.45
• IUPAC Name: (2R)-2-[5-[3-chloro-4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-sulfophenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CC[N+](C)(Cc6ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCN7C(=O)C=CC7=O)C(C)C)cc6S(=O)(=O)O)CC5)c(Cl)c4C)c23)C(=O)O)n1
• InChI: InChI=1S/C71H74ClFN10O15S2/c1-42(2)64(80-58(84)26-34-95-35-31-82-59(85)23-24-60(82)86)68(88)77-44(4)67(87)79-49-20-17-47(57(38-49)100(91,92)93)39-83(5)32-28-81(29-33-83)30-36-96-55-22-21-51(43(3)63(55)72)61-62-69(75-41-76-70(62)99-65(61)45-15-18-48(73)19-16-45)98-56(71(89)90)37-46-11-7-9-13-53(46)97-40-50-25-27-74-66(78-50)52-12-8-10-14-54(52)94-6/h7-25,27,38,41-42,44,56,64H,26,28-37,39-40H2,1-6H3,(H4-,77,79,80,84,87,88,89,90,91,92,93)/p+1/t44-,56+,64-/m0/s1
• InChIKey: YWTHNERCQFHOED-PUOVHREHSA-O
• XLogP: 8.75
• TPSA: 317.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1427.02
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[3-chloro-4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-sulfophenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-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 (2R)-2-[5-[3-chloro-4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-sulfophenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 155320218) is (2R)-2-[5-[3-chloro-4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-sulfophenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-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 (2R)-2-[5-[3-chloro-4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-sulfophenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-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 (2R)-2-[5-[3-chloro-4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-sulfophenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CC[N+](C)(Cc6ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCN7C(=O)C=CC7=O)C(C)C)cc6S(=O)(=O)O)CC5)c(Cl)c4C)c23)C(=O)O)n1.

What is the InChIKey of (2R)-2-[5-[3-chloro-4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-sulfophenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-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 YWTHNERCQFHOED-PUOVHREHSA-O. The full InChI is InChI=1S/C71H74ClFN10O15S2/c1-42(2)64(80-58(84)26-34-95-35-31-82-59(85)23-24-60(82)86)68(88)77-44(4)67(87)79-49-20-17-47(57(38-49)100(91,92)93)39-83(5)32-28-81(29-33-83)30-36-96-55-22-21-51(43(3)63(55)72)61-62-69(75-41-76-70(62)99-65(61)45-15-18-48(73)19-16-45)98-56(71(89)90)37-46-11-7-9-13-53(46)97-40-50-25-27-74-66(78-50)52-12-8-10-14-54(52)94-6/h7-25,27,38,41-42,44,56,64H,26,28-37,39-40H2,1-6H3,(H4-,77,79,80,84,87,88,89,90,91,92,93)/p+1/t44-,56+,64-/m0/s1.

What are the key properties of (2R)-2-[5-[3-chloro-4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-sulfophenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

(2R)-2-[5-[3-chloro-4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-sulfophenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-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 1427.02 g/mol, XLogP of 8.75, 31 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[5-[3-chloro-4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-sulfophenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-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 155320218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).