N-butylpropanamide;18-[[5-carboxy-8-(1-carboxypropylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid

C94H168N12O32S2 — CID 157367603

About N-butylpropanamide;18-[[5-carboxy-8-(1-carboxypropylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid

N-butylpropanamide;18-[[5-carboxy-8-(1-carboxypropylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid (PubChem CID 157367603) has the molecular formula C94H168N12O32S2 and a molecular weight of 2042.56 g/mol. Its IUPAC name is N-butylpropanamide;18-[[5-carboxy-8-(1-carboxypropylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid.

Molecular Properties

• Compound Name: N-butylpropanamide;18-[[5-carboxy-8-(1-carboxypropylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid
• PubChem CID: 157367603
• Molecular Formula: C94H168N12O32S2
• Molecular Weight: 2042.56 g/mol
• Exact Mass: 2041.13
• IUPAC Name: N-butylpropanamide;18-[[5-carboxy-8-(1-carboxypropylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid
• SMILES: CCC(=O)CCCOCCOCC(=O)NC(CCCCNC(=O)CC)C(=O)O.CCC(NC(=O)CCC(CC(=O)C(CS(=O)(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.CCC(NC(=O)CCC(CC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O)C(=O)O.CCCCNC(=O)CC
• InChI: InChI=1S/C37H65N7O12S.C31H54N2O12S.C19H34N2O7.C7H15NO/c1-2-31(37(51)52)39-34(47)21-20-29(36(49)50)27-30(45)28-56-25-24-55-23-22-38-33(46)19-16-26-57(53,54)42-35(48)18-15-13-11-9-7-5-3-4-6-8-10-12-14-17-32-40-43-44-41-32;1-2-24(31(41)42)32-28(36)20-19-23(30(39)40)21-26(34)25(22-46(43,44)45)33-27(35)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-29(37)38;1-3-15(22)8-7-11-27-12-13-28-14-18(24)21-16(19(25)26)9-5-6-10-20-17(23)4-2;1-3-5-6-8-7(9)4-2/h29,31H,2-28H2,1H3,(H,38,46)(H,39,47)(H,42,48)(H,49,50)(H,51,52)(H,40,41,43,44);23-25H,2-22H2,1H3,(H,32,36)(H,33,35)(H,37,38)(H,39,40)(H,41,42)(H,43,44,45);16H,3-14H2,1-2H3,(H,20,23)(H,21,24)(H,25,26);3-6H2,1-2H3,(H,8,9)
• InChIKey: BJJJRKOYEYDDRC-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 687.70 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 28
• Rotatable Bonds: 90
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2042.56
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	28

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 N-butylpropanamide;18-[[5-carboxy-8-(1-carboxypropylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid?

The IUPAC name of N-butylpropanamide;18-[[5-carboxy-8-(1-carboxypropylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid (CID 157367603) is N-butylpropanamide;18-[[5-carboxy-8-(1-carboxypropylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid.

What is the SMILES notation for N-butylpropanamide;18-[[5-carboxy-8-(1-carboxypropylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid?

The canonical SMILES for N-butylpropanamide;18-[[5-carboxy-8-(1-carboxypropylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid is CCC(=O)CCCOCCOCC(=O)NC(CCCCNC(=O)CC)C(=O)O.CCC(NC(=O)CCC(CC(=O)C(CS(=O)(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.CCC(NC(=O)CCC(CC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O)C(=O)O.CCCCNC(=O)CC.

What is the InChIKey of N-butylpropanamide;18-[[5-carboxy-8-(1-carboxypropylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid?

The InChIKey is BJJJRKOYEYDDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H65N7O12S.C31H54N2O12S.C19H34N2O7.C7H15NO/c1-2-31(37(51)52)39-34(47)21-20-29(36(49)50)27-30(45)28-56-25-24-55-23-22-38-33(46)19-16-26-57(53,54)42-35(48)18-15-13-11-9-7-5-3-4-6-8-10-12-14-17-32-40-43-44-41-32;1-2-24(31(41)42)32-28(36)20-19-23(30(39)40)21-26(34)25(22-46(43,44)45)33-27(35)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-29(37)38;1-3-15(22)8-7-11-27-12-13-28-14-18(24)21-16(19(25)26)9-5-6-10-20-17(23)4-2;1-3-5-6-8-7(9)4-2/h29,31H,2-28H2,1H3,(H,38,46)(H,39,47)(H,42,48)(H,49,50)(H,51,52)(H,40,41,43,44);23-25H,2-22H2,1H3,(H,32,36)(H,33,35)(H,37,38)(H,39,40)(H,41,42)(H,43,44,45);16H,3-14H2,1-2H3,(H,20,23)(H,21,24)(H,25,26);3-6H2,1-2H3,(H,8,9).

What are the key properties of N-butylpropanamide;18-[[5-carboxy-8-(1-carboxypropylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid?

N-butylpropanamide;18-[[5-carboxy-8-(1-carboxypropylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid has a molecular weight of 2042.56 g/mol, XLogP of 9.46, 90 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-butylpropanamide;18-[[5-carboxy-8-(1-carboxypropylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid is sourced from PubChem (CID 157367603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).