18-[[8-[(5-acetamido-1-carboxypentyl)amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[[4-(21-carboxy-3-oxohenicosyl)cyclohexanecarbonyl]amino]-7-[3-(2-ethoxyethoxy)propylcarbamoyl]-5-oxodecanedioic acid);2-[3-(2-ethoxyethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;2-(3-ethoxy-2-oxopropyl)-8-oxodecanoic acid;bis(N-(3-ethoxypropyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide);4-oxo-2-(6-oxooctyl)nonadecanedioic acid

C223H390N12O63S — CID 161007917

About 18-[[8-[(5-acetamido-1-carboxypentyl)amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[[4-(21-carboxy-3-oxohenicosyl)cyclohexanecarbonyl]amino]-7-[3-(2-ethoxyethoxy)propylcarbamoyl]-5-oxodecanedioic acid);2-[3-(2-ethoxyethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;2-(3-ethoxy-2-oxopropyl)-8-oxodecanoic acid;bis(N-(3-ethoxypropyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide);4-oxo-2-(6-oxooctyl)nonadecanedioic acid

18-[[8-[(5-acetamido-1-carboxypentyl)amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[[4-(21-carboxy-3-oxohenicosyl)cyclohexanecarbonyl]amino]-7-[3-(2-ethoxyethoxy)propylcarbamoyl]-5-oxodecanedioic acid);2-[3-(2-ethoxyethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;2-(3-ethoxy-2-oxopropyl)-8-oxodecanoic acid;bis(N-(3-ethoxypropyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide);4-oxo-2-(6-oxooctyl)nonadecanedioic acid (PubChem CID 161007917) has the molecular formula C223H390N12O63S and a molecular weight of 4279.66 g/mol. Its IUPAC name is 18-[[8-[(5-acetamido-1-carboxypentyl)amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[[4-(21-carboxy-3-oxohenicosyl)cyclohexanecarbonyl]amino]-7-[3-(2-ethoxyethoxy)propylcarbamoyl]-5-oxodecanedioic acid);2-[3-(2-ethoxyethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;2-(3-ethoxy-2-oxopropyl)-8-oxodecanoic acid;bis(N-(3-ethoxypropyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide);4-oxo-2-(6-oxooctyl)nonadecanedioic acid.

Molecular Properties

• Compound Name: 18-[[8-[(5-acetamido-1-carboxypentyl)amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[[4-(21-carboxy-3-oxohenicosyl)cyclohexanecarbonyl]amino]-7-[3-(2-ethoxyethoxy)propylcarbamoyl]-5-oxodecanedioic acid);2-[3-(2-ethoxyethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;2-(3-ethoxy-2-oxopropyl)-8-oxodecanoic acid;bis(N-(3-ethoxypropyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide);4-oxo-2-(6-oxooctyl)nonadecanedioic acid
• PubChem CID: 161007917
• Molecular Formula: C223H390N12O63S
• Molecular Weight: 4279.66 g/mol
• Exact Mass: 4276.74
• IUPAC Name: 18-[[8-[(5-acetamido-1-carboxypentyl)amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[[4-(21-carboxy-3-oxohenicosyl)cyclohexanecarbonyl]amino]-7-[3-(2-ethoxyethoxy)propylcarbamoyl]-5-oxodecanedioic acid);2-[3-(2-ethoxyethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;2-(3-ethoxy-2-oxopropyl)-8-oxodecanoic acid;bis(N-(3-ethoxypropyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide);4-oxo-2-(6-oxooctyl)nonadecanedioic acid
• SMILES: CC(=O)NCCCCC(NC(=O)CCC(CC(=O)C(CS(=O)(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.CCC(=O)CCCCCC(CC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O.CCOCC(=O)CC(CCCCCC(=O)CC)C(=O)O.CCOCCCNC(=O)CCN1C(=O)CC(C)C1=O.CCOCCCNC(=O)CCN1C(=O)CC(C)C1=O.CCOCCNC(=O)CCC(CC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O.CCOCCOCCCNC(=O)C(CCC(=O)O)CC(=O)CCC(NC(=O)C1CCC(CCC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O.CCOCCOCCCNC(=O)C(CCC(=O)O)CC(=O)CCC(NC(=O)C1CCC(CCC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O
• InChI: InChI=1S/2C47H82N2O12.C35H61N3O13S.C27H48O6.C26H47NO7.C15H26O5.2C13H22N2O4/c2*1-2-60-34-35-61-33-19-32-48-45(56)39(27-31-44(54)55)36-41(51)29-30-42(47(58)59)49-46(57)38-25-22-37(23-26-38)24-28-40(50)20-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-21-43(52)53;1-26(39)36-23-17-16-18-28(35(47)48)37-32(42)22-21-27(34(45)46)24-30(40)29(25-52(49,50)51)38-31(41)19-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20-33(43)44;1-2-24(28)19-16-13-14-18-23(27(32)33)22-25(29)20-15-11-9-7-5-3-4-6-8-10-12-17-21-26(30)31;1-2-34-20-19-27-24(29)18-17-22(26(32)33)21-23(28)15-13-11-9-7-5-3-4-6-8-10-12-14-16-25(30)31;1-3-13(16)9-7-5-6-8-12(15(18)19)10-14(17)11-20-4-2;2*1-3-19-8-4-6-14-11(16)5-7-15-12(17)9-10(2)13(15)18/h2*37-39,42H,2-36H2,1H3,(H,48,56)(H,49,57)(H,52,53)(H,54,55)(H,58,59);27-29H,2-25H2,1H3,(H,36,39)(H,37,42)(H,38,41)(H,43,44)(H,45,46)(H,47,48)(H,49,50,51);23H,2-22H2,1H3,(H,30,31)(H,32,33);22H,2-21H2,1H3,(H,27,29)(H,30,31)(H,32,33);12H,3-11H2,1-2H3,(H,18,19);2*10H,3-9H2,1-2H3,(H,14,16)
• InChIKey: TWTCINGAKPLHDH-UHFFFAOYSA-N
• XLogP: 36.69
• TPSA: 1186.87 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 48
• Rotatable Bonds: 197
• Heavy Atoms: 299
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4279.66
LogP ≤ 5	36.69
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[8-[(5-acetamido-1-carboxypentyl)amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[[4-(21-carboxy-3-oxohenicosyl)cyclohexanecarbonyl]amino]-7-[3-(2-ethoxyethoxy)propylcarbamoyl]-5-oxodecanedioic acid);2-[3-(2-ethoxyethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;2-(3-ethoxy-2-oxopropyl)-8-oxodecanoic acid;bis(N-(3-ethoxypropyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide);4-oxo-2-(6-oxooctyl)nonadecanedioic acid?

The IUPAC name of 18-[[8-[(5-acetamido-1-carboxypentyl)amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[[4-(21-carboxy-3-oxohenicosyl)cyclohexanecarbonyl]amino]-7-[3-(2-ethoxyethoxy)propylcarbamoyl]-5-oxodecanedioic acid);2-[3-(2-ethoxyethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;2-(3-ethoxy-2-oxopropyl)-8-oxodecanoic acid;bis(N-(3-ethoxypropyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide);4-oxo-2-(6-oxooctyl)nonadecanedioic acid (CID 161007917) is 18-[[8-[(5-acetamido-1-carboxypentyl)amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[[4-(21-carboxy-3-oxohenicosyl)cyclohexanecarbonyl]amino]-7-[3-(2-ethoxyethoxy)propylcarbamoyl]-5-oxodecanedioic acid);2-[3-(2-ethoxyethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;2-(3-ethoxy-2-oxopropyl)-8-oxodecanoic acid;bis(N-(3-ethoxypropyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide);4-oxo-2-(6-oxooctyl)nonadecanedioic acid.

What is the SMILES notation for 18-[[8-[(5-acetamido-1-carboxypentyl)amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[[4-(21-carboxy-3-oxohenicosyl)cyclohexanecarbonyl]amino]-7-[3-(2-ethoxyethoxy)propylcarbamoyl]-5-oxodecanedioic acid);2-[3-(2-ethoxyethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;2-(3-ethoxy-2-oxopropyl)-8-oxodecanoic acid;bis(N-(3-ethoxypropyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide);4-oxo-2-(6-oxooctyl)nonadecanedioic acid?

The canonical SMILES for 18-[[8-[(5-acetamido-1-carboxypentyl)amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[[4-(21-carboxy-3-oxohenicosyl)cyclohexanecarbonyl]amino]-7-[3-(2-ethoxyethoxy)propylcarbamoyl]-5-oxodecanedioic acid);2-[3-(2-ethoxyethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;2-(3-ethoxy-2-oxopropyl)-8-oxodecanoic acid;bis(N-(3-ethoxypropyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide);4-oxo-2-(6-oxooctyl)nonadecanedioic acid is CC(=O)NCCCCC(NC(=O)CCC(CC(=O)C(CS(=O)(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.CCC(=O)CCCCCC(CC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O.CCOCC(=O)CC(CCCCCC(=O)CC)C(=O)O.CCOCCCNC(=O)CCN1C(=O)CC(C)C1=O.CCOCCCNC(=O)CCN1C(=O)CC(C)C1=O.CCOCCNC(=O)CCC(CC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O.CCOCCOCCCNC(=O)C(CCC(=O)O)CC(=O)CCC(NC(=O)C1CCC(CCC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O.CCOCCOCCCNC(=O)C(CCC(=O)O)CC(=O)CCC(NC(=O)C1CCC(CCC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O.

What is the InChIKey of 18-[[8-[(5-acetamido-1-carboxypentyl)amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[[4-(21-carboxy-3-oxohenicosyl)cyclohexanecarbonyl]amino]-7-[3-(2-ethoxyethoxy)propylcarbamoyl]-5-oxodecanedioic acid);2-[3-(2-ethoxyethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;2-(3-ethoxy-2-oxopropyl)-8-oxodecanoic acid;bis(N-(3-ethoxypropyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide);4-oxo-2-(6-oxooctyl)nonadecanedioic acid?

The InChIKey is TWTCINGAKPLHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C47H82N2O12.C35H61N3O13S.C27H48O6.C26H47NO7.C15H26O5.2C13H22N2O4/c2*1-2-60-34-35-61-33-19-32-48-45(56)39(27-31-44(54)55)36-41(51)29-30-42(47(58)59)49-46(57)38-25-22-37(23-26-38)24-28-40(50)20-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-21-43(52)53;1-26(39)36-23-17-16-18-28(35(47)48)37-32(42)22-21-27(34(45)46)24-30(40)29(25-52(49,50)51)38-31(41)19-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20-33(43)44;1-2-24(28)19-16-13-14-18-23(27(32)33)22-25(29)20-15-11-9-7-5-3-4-6-8-10-12-17-21-26(30)31;1-2-34-20-19-27-24(29)18-17-22(26(32)33)21-23(28)15-13-11-9-7-5-3-4-6-8-10-12-14-16-25(30)31;1-3-13(16)9-7-5-6-8-12(15(18)19)10-14(17)11-20-4-2;2*1-3-19-8-4-6-14-11(16)5-7-15-12(17)9-10(2)13(15)18/h2*37-39,42H,2-36H2,1H3,(H,48,56)(H,49,57)(H,52,53)(H,54,55)(H,58,59);27-29H,2-25H2,1H3,(H,36,39)(H,37,42)(H,38,41)(H,43,44)(H,45,46)(H,47,48)(H,49,50,51);23H,2-22H2,1H3,(H,30,31)(H,32,33);22H,2-21H2,1H3,(H,27,29)(H,30,31)(H,32,33);12H,3-11H2,1-2H3,(H,18,19);2*10H,3-9H2,1-2H3,(H,14,16).

What are the key properties of 18-[[8-[(5-acetamido-1-carboxypentyl)amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[[4-(21-carboxy-3-oxohenicosyl)cyclohexanecarbonyl]amino]-7-[3-(2-ethoxyethoxy)propylcarbamoyl]-5-oxodecanedioic acid);2-[3-(2-ethoxyethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;2-(3-ethoxy-2-oxopropyl)-8-oxodecanoic acid;bis(N-(3-ethoxypropyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide);4-oxo-2-(6-oxooctyl)nonadecanedioic acid?

18-[[8-[(5-acetamido-1-carboxypentyl)amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[[4-(21-carboxy-3-oxohenicosyl)cyclohexanecarbonyl]amino]-7-[3-(2-ethoxyethoxy)propylcarbamoyl]-5-oxodecanedioic acid);2-[3-(2-ethoxyethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;2-(3-ethoxy-2-oxopropyl)-8-oxodecanoic acid;bis(N-(3-ethoxypropyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide);4-oxo-2-(6-oxooctyl)nonadecanedioic acid has a molecular weight of 4279.66 g/mol, XLogP of 36.69, 197 rotatable bonds, 25 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[8-[(5-acetamido-1-carboxypentyl)amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[[4-(21-carboxy-3-oxohenicosyl)cyclohexanecarbonyl]amino]-7-[3-(2-ethoxyethoxy)propylcarbamoyl]-5-oxodecanedioic acid);2-[3-(2-ethoxyethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;2-(3-ethoxy-2-oxopropyl)-8-oxodecanoic acid;bis(N-(3-ethoxypropyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide);4-oxo-2-(6-oxooctyl)nonadecanedioic acid is sourced from PubChem (CID 161007917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).