(2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylsulfamoylcarbamoyloxy]ethyl]triazol-4-yl]methoxymethyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-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

C90H108ClFN17O23S2+ — CID 155320843

About (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylsulfamoylcarbamoyloxy]ethyl]triazol-4-yl]methoxymethyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-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-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylsulfamoylcarbamoyloxy]ethyl]triazol-4-yl]methoxymethyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-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 155320843) has the molecular formula C90H108ClFN17O23S2+ and a molecular weight of 1914.53 g/mol. Its IUPAC name is (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylsulfamoylcarbamoyloxy]ethyl]triazol-4-yl]methoxymethyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-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-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylsulfamoylcarbamoyloxy]ethyl]triazol-4-yl]methoxymethyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-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: 155320843
• Molecular Formula: C90H108ClFN17O23S2+
• Molecular Weight: 1914.53 g/mol
• Exact Mass: 1912.69
• IUPAC Name: (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylsulfamoylcarbamoyloxy]ethyl]triazol-4-yl]methoxymethyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-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](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCN7C(=O)C=CC7=O)C(C)C)cc6COCc6cn(CCOC(=O)NS(=O)(=O)NCCOCCOCCOCCC(=O)O)nn6)CC5)c(Cl)c4C)c23)C(=O)O)n1
• InChI: InChI=1S/C90H107ClFN17O23S2/c1-57(2)81(102-74(110)27-39-124-42-36-108-75(111)24-25-76(108)112)85(116)101-69(13-10-29-95-89(93)119)84(115)100-64-21-18-61(62(49-64)53-128-54-66-51-107(105-103-66)35-44-130-90(120)104-134(121,122)98-31-41-126-46-48-127-47-45-125-40-28-77(113)114)52-109(4)37-32-106(33-38-109)34-43-129-72-23-22-67(58(3)80(72)91)78-79-86(96-56-97-87(79)133-82(78)59-16-19-63(92)20-17-59)132-73(88(117)118)50-60-11-6-8-14-70(60)131-55-65-26-30-94-83(99-65)68-12-7-9-15-71(68)123-5/h6-9,11-12,14-26,30,49,51,56-57,69,73,81,98H,10,13,27-29,31-48,50,52-55H2,1-5H3,(H8-,93,95,100,101,102,104,110,113,114,115,116,117,118,119,120)/p+1/t69-,73+,81-/m0/s1
• InChIKey: TXOLXPJAQAXQMO-FNQDGIKGSA-O
• XLogP: 7.32
• TPSA: 507.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 55
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1914.53
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

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'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylsulfamoylcarbamoyloxy]ethyl]triazol-4-yl]methoxymethyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-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-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylsulfamoylcarbamoyloxy]ethyl]triazol-4-yl]methoxymethyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-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 155320843) is (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylsulfamoylcarbamoyloxy]ethyl]triazol-4-yl]methoxymethyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-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-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylsulfamoylcarbamoyloxy]ethyl]triazol-4-yl]methoxymethyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-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-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylsulfamoylcarbamoyloxy]ethyl]triazol-4-yl]methoxymethyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-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](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCN7C(=O)C=CC7=O)C(C)C)cc6COCc6cn(CCOC(=O)NS(=O)(=O)NCCOCCOCCOCCC(=O)O)nn6)CC5)c(Cl)c4C)c23)C(=O)O)n1.

What is the InChIKey of (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylsulfamoylcarbamoyloxy]ethyl]triazol-4-yl]methoxymethyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-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 TXOLXPJAQAXQMO-FNQDGIKGSA-O. The full InChI is InChI=1S/C90H107ClFN17O23S2/c1-57(2)81(102-74(110)27-39-124-42-36-108-75(111)24-25-76(108)112)85(116)101-69(13-10-29-95-89(93)119)84(115)100-64-21-18-61(62(49-64)53-128-54-66-51-107(105-103-66)35-44-130-90(120)104-134(121,122)98-31-41-126-46-48-127-47-45-125-40-28-77(113)114)52-109(4)37-32-106(33-38-109)34-43-129-72-23-22-67(58(3)80(72)91)78-79-86(96-56-97-87(79)133-82(78)59-16-19-63(92)20-17-59)132-73(88(117)118)50-60-11-6-8-14-70(60)131-55-65-26-30-94-83(99-65)68-12-7-9-15-71(68)123-5/h6-9,11-12,14-26,30,49,51,56-57,69,73,81,98H,10,13,27-29,31-48,50,52-55H2,1-5H3,(H8-,93,95,100,101,102,104,110,113,114,115,116,117,118,119,120)/p+1/t69-,73+,81-/m0/s1.

What are the key properties of (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylsulfamoylcarbamoyloxy]ethyl]triazol-4-yl]methoxymethyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-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-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylsulfamoylcarbamoyloxy]ethyl]triazol-4-yl]methoxymethyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-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 1914.53 g/mol, XLogP of 7.32, 55 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylsulfamoylcarbamoyloxy]ethyl]triazol-4-yl]methoxymethyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-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 155320843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).