5-[[5-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-5-oxo-4-[(2-sulfoacetyl)amino]pentanoic acid

C83H95ClFN14O20S2+ — CID 155320477

About 5-[[5-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-5-oxo-4-[(2-sulfoacetyl)amino]pentanoic acid

5-[[5-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-5-oxo-4-[(2-sulfoacetyl)amino]pentanoic acid (PubChem CID 155320477) has the molecular formula C83H95ClFN14O20S2+ and a molecular weight of 1727.34 g/mol. Its IUPAC name is 5-[[5-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-5-oxo-4-[(2-sulfoacetyl)amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[5-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-5-oxo-4-[(2-sulfoacetyl)amino]pentanoic acid
• PubChem CID: 155320477
• Molecular Formula: C83H95ClFN14O20S2+
• Molecular Weight: 1727.34 g/mol
• Exact Mass: 1725.60
• IUPAC Name: 5-[[5-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-5-oxo-4-[(2-sulfoacetyl)amino]pentanoic acid
• SMILES: COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CC[N+](C)(Cc6ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCOCCN7C(=O)C=CC7=O)C(C)C)cc6CN(C)C(=O)C(CCC(=O)O)NC(=O)CS(=O)(=O)O)CC5)c(Cl)c4C)c23)C(=O)O)n1
• InChI: InChI=1S/C83H94ClFN14O20S2/c1-49(2)74(95-66(100)30-39-116-40-36-98-68(102)26-27-69(98)103)78(107)94-60(14-11-31-88-83(86)111)77(106)92-56-22-19-53(54(42-56)44-96(4)81(108)61(24-28-70(104)105)93-67(101)47-121(112,113)114)45-99(5)37-33-97(34-38-99)35-41-117-64-25-23-58(50(3)73(64)84)71-72-79(89-48-90-80(72)120-75(71)51-17-20-55(85)21-18-51)119-65(82(109)110)43-52-12-7-9-15-62(52)118-46-57-29-32-87-76(91-57)59-13-8-10-16-63(59)115-6/h7-10,12-13,15-23,25-27,29,32,42,48-49,60-61,65,74H,11,14,24,28,30-31,33-41,43-47H2,1-6H3,(H9-,86,88,92,93,94,95,100,101,104,105,106,107,109,110,111,112,113,114)/p+1/t60?,61?,65-,74?/m1/s1
• InChIKey: FKDPYVBMMANEQQ-XPRXNBCMSA-O
• XLogP: 7.13
• TPSA: 459.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 43
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1727.34
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

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 5-[[5-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-5-oxo-4-[(2-sulfoacetyl)amino]pentanoic acid?

The IUPAC name of 5-[[5-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-5-oxo-4-[(2-sulfoacetyl)amino]pentanoic acid (CID 155320477) is 5-[[5-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-5-oxo-4-[(2-sulfoacetyl)amino]pentanoic acid.

What is the SMILES notation for 5-[[5-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-5-oxo-4-[(2-sulfoacetyl)amino]pentanoic acid?

The canonical SMILES for 5-[[5-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-5-oxo-4-[(2-sulfoacetyl)amino]pentanoic acid is COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CC[N+](C)(Cc6ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCOCCN7C(=O)C=CC7=O)C(C)C)cc6CN(C)C(=O)C(CCC(=O)O)NC(=O)CS(=O)(=O)O)CC5)c(Cl)c4C)c23)C(=O)O)n1.

What is the InChIKey of 5-[[5-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-5-oxo-4-[(2-sulfoacetyl)amino]pentanoic acid?

The InChIKey is FKDPYVBMMANEQQ-XPRXNBCMSA-O. The full InChI is InChI=1S/C83H94ClFN14O20S2/c1-49(2)74(95-66(100)30-39-116-40-36-98-68(102)26-27-69(98)103)78(107)94-60(14-11-31-88-83(86)111)77(106)92-56-22-19-53(54(42-56)44-96(4)81(108)61(24-28-70(104)105)93-67(101)47-121(112,113)114)45-99(5)37-33-97(34-38-99)35-41-117-64-25-23-58(50(3)73(64)84)71-72-79(89-48-90-80(72)120-75(71)51-17-20-55(85)21-18-51)119-65(82(109)110)43-52-12-7-9-15-62(52)118-46-57-29-32-87-76(91-57)59-13-8-10-16-63(59)115-6/h7-10,12-13,15-23,25-27,29,32,42,48-49,60-61,65,74H,11,14,24,28,30-31,33-41,43-47H2,1-6H3,(H9-,86,88,92,93,94,95,100,101,104,105,106,107,109,110,111,112,113,114)/p+1/t60?,61?,65-,74?/m1/s1.

What are the key properties of 5-[[5-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-5-oxo-4-[(2-sulfoacetyl)amino]pentanoic acid?

5-[[5-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-5-oxo-4-[(2-sulfoacetyl)amino]pentanoic acid has a molecular weight of 1727.34 g/mol, XLogP of 7.13, 43 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-5-oxo-4-[(2-sulfoacetyl)amino]pentanoic acid is sourced from PubChem (CID 155320477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).