bis(2-[[2-(2-butoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid);18-[[5-carboxy-8-(1-carboxyethylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid);2-ethyl-8-oxononanoic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid;4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]nonadecanedioic acid;N-pentylpropanamide

C217H386N22O69S3 — CID 162078872

About bis(2-[[2-(2-butoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid);18-[[5-carboxy-8-(1-carboxyethylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid);2-ethyl-8-oxononanoic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid;4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]nonadecanedioic acid;N-pentylpropanamide

bis(2-[[2-(2-butoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid);18-[[5-carboxy-8-(1-carboxyethylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid);2-ethyl-8-oxononanoic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid;4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]nonadecanedioic acid;N-pentylpropanamide (PubChem CID 162078872) has the molecular formula C217H386N22O69S3 and a molecular weight of 4503.76 g/mol. Its IUPAC name is bis(2-[[2-(2-butoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid);18-[[5-carboxy-8-(1-carboxyethylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid);2-ethyl-8-oxononanoic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid;4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]nonadecanedioic acid;N-pentylpropanamide.

Molecular Properties

• Compound Name: bis(2-[[2-(2-butoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid);18-[[5-carboxy-8-(1-carboxyethylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid);2-ethyl-8-oxononanoic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid;4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]nonadecanedioic acid;N-pentylpropanamide
• PubChem CID: 162078872
• Molecular Formula: C217H386N22O69S3
• Molecular Weight: 4503.76 g/mol
• Exact Mass: 4500.65
• IUPAC Name: bis(2-[[2-(2-butoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid);18-[[5-carboxy-8-(1-carboxyethylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid);2-ethyl-8-oxononanoic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid;4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]nonadecanedioic acid;N-pentylpropanamide
• SMILES: CC(=O)CCC(NC(=O)CCC(CC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O)C(=O)O.CC(=O)CCC(NC(=O)CCC(CC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O)C(=O)O.CC(=O)COCCOCCNC(=O)CCC(CC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O.CC(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.CCC(CCCCCC(C)=O)C(=O)O.CCCCCNC(=O)CC.CCCCOCCOCC(=O)NC(CCCCNC(=O)CC)C(=O)O.CCCCOCCOCC(=O)NC(CCCCNC(=O)CC)C(=O)O
• InChI: InChI=1S/2C39H67N7O13S.C30H52N2O12S.C29H51NO9.C27H48O6.2C17H32N2O6.C11H20O3.C8H17NO/c2*1-30(47)19-21-33(39(54)55)41-36(50)22-20-31(38(52)53)28-32(48)29-59-26-25-58-24-23-40-35(49)18-15-27-60(56,57)44-37(51)17-14-12-10-8-6-4-2-3-5-7-9-11-13-16-34-42-45-46-43-34;1-22(29(38)39)31-27(35)19-18-23(30(40)41)20-25(33)24(21-45(42,43)44)32-26(34)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-28(36)37;1-24(31)23-39-21-20-38-19-18-30-27(33)17-16-25(29(36)37)22-26(32)14-12-10-8-6-4-2-3-5-7-9-11-13-15-28(34)35;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;2*1-3-5-10-24-11-12-25-13-16(21)19-14(17(22)23)8-6-7-9-18-15(20)4-2;1-3-10(11(13)14)8-6-4-5-7-9(2)12;1-3-5-6-7-9-8(10)4-2/h2*31,33H,2-29H2,1H3,(H,40,49)(H,41,50)(H,44,51)(H,52,53)(H,54,55)(H,42,43,45,46);22-24H,2-21H2,1H3,(H,31,35)(H,32,34)(H,36,37)(H,38,39)(H,40,41)(H,42,43,44);25H,2-23H2,1H3,(H,30,33)(H,34,35)(H,36,37);23H,2-22H2,1H3,(H,30,31)(H,32,33);2*14H,3-13H2,1-2H3,(H,18,20)(H,19,21)(H,22,23);10H,3-8H2,1-2H3,(H,13,14);3-7H2,1-2H3,(H,9,10)
• InChIKey: ZCBLNVIPMAVGFB-UHFFFAOYSA-N
• XLogP: 27.97
• TPSA: 1424.17 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 60
• Rotatable Bonds: 208
• Heavy Atoms: 311
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4503.76
LogP ≤ 5	27.97
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	60

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-[[2-(2-butoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid);18-[[5-carboxy-8-(1-carboxyethylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid);2-ethyl-8-oxononanoic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid;4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]nonadecanedioic acid;N-pentylpropanamide?

The IUPAC name of bis(2-[[2-(2-butoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid);18-[[5-carboxy-8-(1-carboxyethylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid);2-ethyl-8-oxononanoic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid;4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]nonadecanedioic acid;N-pentylpropanamide (CID 162078872) is bis(2-[[2-(2-butoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid);18-[[5-carboxy-8-(1-carboxyethylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid);2-ethyl-8-oxononanoic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid;4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]nonadecanedioic acid;N-pentylpropanamide.

What is the SMILES notation for bis(2-[[2-(2-butoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid);18-[[5-carboxy-8-(1-carboxyethylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid);2-ethyl-8-oxononanoic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid;4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]nonadecanedioic acid;N-pentylpropanamide?

The canonical SMILES for bis(2-[[2-(2-butoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid);18-[[5-carboxy-8-(1-carboxyethylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid);2-ethyl-8-oxononanoic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid;4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]nonadecanedioic acid;N-pentylpropanamide is CC(=O)CCC(NC(=O)CCC(CC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O)C(=O)O.CC(=O)CCC(NC(=O)CCC(CC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O)C(=O)O.CC(=O)COCCOCCNC(=O)CCC(CC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O.CC(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.CCC(CCCCCC(C)=O)C(=O)O.CCCCCNC(=O)CC.CCCCOCCOCC(=O)NC(CCCCNC(=O)CC)C(=O)O.CCCCOCCOCC(=O)NC(CCCCNC(=O)CC)C(=O)O.

What is the InChIKey of bis(2-[[2-(2-butoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid);18-[[5-carboxy-8-(1-carboxyethylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid);2-ethyl-8-oxononanoic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid;4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]nonadecanedioic acid;N-pentylpropanamide?

The InChIKey is ZCBLNVIPMAVGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C39H67N7O13S.C30H52N2O12S.C29H51NO9.C27H48O6.2C17H32N2O6.C11H20O3.C8H17NO/c2*1-30(47)19-21-33(39(54)55)41-36(50)22-20-31(38(52)53)28-32(48)29-59-26-25-58-24-23-40-35(49)18-15-27-60(56,57)44-37(51)17-14-12-10-8-6-4-2-3-5-7-9-11-13-16-34-42-45-46-43-34;1-22(29(38)39)31-27(35)19-18-23(30(40)41)20-25(33)24(21-45(42,43)44)32-26(34)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-28(36)37;1-24(31)23-39-21-20-38-19-18-30-27(33)17-16-25(29(36)37)22-26(32)14-12-10-8-6-4-2-3-5-7-9-11-13-15-28(34)35;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;2*1-3-5-10-24-11-12-25-13-16(21)19-14(17(22)23)8-6-7-9-18-15(20)4-2;1-3-10(11(13)14)8-6-4-5-7-9(2)12;1-3-5-6-7-9-8(10)4-2/h2*31,33H,2-29H2,1H3,(H,40,49)(H,41,50)(H,44,51)(H,52,53)(H,54,55)(H,42,43,45,46);22-24H,2-21H2,1H3,(H,31,35)(H,32,34)(H,36,37)(H,38,39)(H,40,41)(H,42,43,44);25H,2-23H2,1H3,(H,30,33)(H,34,35)(H,36,37);23H,2-22H2,1H3,(H,30,31)(H,32,33);2*14H,3-13H2,1-2H3,(H,18,20)(H,19,21)(H,22,23);10H,3-8H2,1-2H3,(H,13,14);3-7H2,1-2H3,(H,9,10).

What are the key properties of bis(2-[[2-(2-butoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid);18-[[5-carboxy-8-(1-carboxyethylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid);2-ethyl-8-oxononanoic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid;4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]nonadecanedioic acid;N-pentylpropanamide?

bis(2-[[2-(2-butoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid);18-[[5-carboxy-8-(1-carboxyethylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid);2-ethyl-8-oxononanoic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid;4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]nonadecanedioic acid;N-pentylpropanamide has a molecular weight of 4503.76 g/mol, XLogP of 27.97, 208 rotatable bonds, 31 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[[2-(2-butoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid);18-[[5-carboxy-8-(1-carboxyethylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid);2-ethyl-8-oxononanoic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid;4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]nonadecanedioic acid;N-pentylpropanamide is sourced from PubChem (CID 162078872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).