4-[11-[[4-[2-[2-[2-[2-[2-[2-[[6-[[5-[[2-[2-[2-[[2-[2-[9-[11-(4-carbamoylphenoxy)undecanoylamino]-9-carboxy-6-oxononoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-carboxypentyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid

C86H140N10O28 — CID 123364250

About 4-[11-[[4-[2-[2-[2-[2-[2-[2-[[6-[[5-[[2-[2-[2-[[2-[2-[9-[11-(4-carbamoylphenoxy)undecanoylamino]-9-carboxy-6-oxononoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-carboxypentyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid

4-[11-[[4-[2-[2-[2-[2-[2-[2-[[6-[[5-[[2-[2-[2-[[2-[2-[9-[11-(4-carbamoylphenoxy)undecanoylamino]-9-carboxy-6-oxononoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-carboxypentyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid (PubChem CID 123364250) has the molecular formula C86H140N10O28 and a molecular weight of 1762.11 g/mol. Its IUPAC name is 4-[11-[[4-[2-[2-[2-[2-[2-[2-[[6-[[5-[[2-[2-[2-[[2-[2-[9-[11-(4-carbamoylphenoxy)undecanoylamino]-9-carboxy-6-oxononoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-carboxypentyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[11-[[4-[2-[2-[2-[2-[2-[2-[[6-[[5-[[2-[2-[2-[[2-[2-[9-[11-(4-carbamoylphenoxy)undecanoylamino]-9-carboxy-6-oxononoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-carboxypentyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid
• PubChem CID: 123364250
• Molecular Formula: C86H140N10O28
• Molecular Weight: 1762.11 g/mol
• Exact Mass: 1760.98
• IUPAC Name: 4-[11-[[4-[2-[2-[2-[2-[2-[2-[[6-[[5-[[2-[2-[2-[[2-[2-[9-[11-(4-carbamoylphenoxy)undecanoylamino]-9-carboxy-6-oxononoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-carboxypentyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid
• SMILES: CNC(CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)NC(CCCCNC(=O)COCCOCCNC(=O)COCCOCCCCCC(=O)CCC(NC(=O)CCCCCCCCCCOc1ccc(C(N)=O)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C86H140N10O28/c1-88-70(26-18-20-42-89-77(101)61-120-58-55-118-52-46-93-80(104)64-122-60-54-116-50-44-91-74(98)41-40-73(86(113)114)95-76(100)29-17-11-7-3-5-9-13-24-49-124-69-37-32-66(33-38-69)83(107)108)82(106)96-71(84(109)110)27-19-21-43-90-78(102)62-121-59-56-117-51-45-92-79(103)63-119-57-53-115-47-22-14-15-25-67(97)34-39-72(85(111)112)94-75(99)28-16-10-6-2-4-8-12-23-48-123-68-35-30-65(31-36-68)81(87)105/h30-33,35-38,70-73,88H,2-29,34,39-64H2,1H3,(H2,87,105)(H,89,101)(H,90,102)(H,91,98)(H,92,103)(H,93,104)(H,94,99)(H,95,100)(H,96,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)
• InChIKey: IYHUWYWUHKTYAU-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 546.49 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 85
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1762.11
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[11-[[4-[2-[2-[2-[2-[2-[2-[[6-[[5-[[2-[2-[2-[[2-[2-[9-[11-(4-carbamoylphenoxy)undecanoylamino]-9-carboxy-6-oxononoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-carboxypentyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid?

The IUPAC name of 4-[11-[[4-[2-[2-[2-[2-[2-[2-[[6-[[5-[[2-[2-[2-[[2-[2-[9-[11-(4-carbamoylphenoxy)undecanoylamino]-9-carboxy-6-oxononoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-carboxypentyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid (CID 123364250) is 4-[11-[[4-[2-[2-[2-[2-[2-[2-[[6-[[5-[[2-[2-[2-[[2-[2-[9-[11-(4-carbamoylphenoxy)undecanoylamino]-9-carboxy-6-oxononoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-carboxypentyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid.

What is the SMILES notation for 4-[11-[[4-[2-[2-[2-[2-[2-[2-[[6-[[5-[[2-[2-[2-[[2-[2-[9-[11-(4-carbamoylphenoxy)undecanoylamino]-9-carboxy-6-oxononoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-carboxypentyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid?

The canonical SMILES for 4-[11-[[4-[2-[2-[2-[2-[2-[2-[[6-[[5-[[2-[2-[2-[[2-[2-[9-[11-(4-carbamoylphenoxy)undecanoylamino]-9-carboxy-6-oxononoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-carboxypentyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid is CNC(CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)NC(CCCCNC(=O)COCCOCCNC(=O)COCCOCCCCCC(=O)CCC(NC(=O)CCCCCCCCCCOc1ccc(C(N)=O)cc1)C(=O)O)C(=O)O.

What is the InChIKey of 4-[11-[[4-[2-[2-[2-[2-[2-[2-[[6-[[5-[[2-[2-[2-[[2-[2-[9-[11-(4-carbamoylphenoxy)undecanoylamino]-9-carboxy-6-oxononoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-carboxypentyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid?

The InChIKey is IYHUWYWUHKTYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H140N10O28/c1-88-70(26-18-20-42-89-77(101)61-120-58-55-118-52-46-93-80(104)64-122-60-54-116-50-44-91-74(98)41-40-73(86(113)114)95-76(100)29-17-11-7-3-5-9-13-24-49-124-69-37-32-66(33-38-69)83(107)108)82(106)96-71(84(109)110)27-19-21-43-90-78(102)62-121-59-56-117-51-45-92-79(103)63-119-57-53-115-47-22-14-15-25-67(97)34-39-72(85(111)112)94-75(99)28-16-10-6-2-4-8-12-23-48-123-68-35-30-65(31-36-68)81(87)105/h30-33,35-38,70-73,88H,2-29,34,39-64H2,1H3,(H2,87,105)(H,89,101)(H,90,102)(H,91,98)(H,92,103)(H,93,104)(H,94,99)(H,95,100)(H,96,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114).

What are the key properties of 4-[11-[[4-[2-[2-[2-[2-[2-[2-[[6-[[5-[[2-[2-[2-[[2-[2-[9-[11-(4-carbamoylphenoxy)undecanoylamino]-9-carboxy-6-oxononoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-carboxypentyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid?

4-[11-[[4-[2-[2-[2-[2-[2-[2-[[6-[[5-[[2-[2-[2-[[2-[2-[9-[11-(4-carbamoylphenoxy)undecanoylamino]-9-carboxy-6-oxononoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-carboxypentyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid has a molecular weight of 1762.11 g/mol, XLogP of 5.00, 85 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[11-[[4-[2-[2-[2-[2-[2-[2-[[6-[[5-[[2-[2-[2-[[2-[2-[9-[11-(4-carbamoylphenoxy)undecanoylamino]-9-carboxy-6-oxononoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-carboxypentyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid is sourced from PubChem (CID 123364250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).