2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid

C44H75N9O19S — CID 160571166

About 2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid

2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid (PubChem CID 160571166) has the molecular formula C44H75N9O19S and a molecular weight of 1066.19 g/mol. Its IUPAC name is 2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid.

Molecular Properties

• Compound Name: 2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid
• PubChem CID: 160571166
• Molecular Formula: C44H75N9O19S
• Molecular Weight: 1066.19 g/mol
• Exact Mass: 1065.49
• IUPAC Name: 2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]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)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCc1nn[nH]n1)C(=O)O)C(=O)O
• InChI: InChI=1S/C25H41N7O12S.C19H34N2O7/c1-2-19(25(39)40)27-22(35)9-8-17(24(37)38)15-18(33)16-44-13-12-43-11-10-26-21(34)7-4-14-45(41,42)30-23(36)6-3-5-20-28-31-32-29-20;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/h17,19H,2-16H2,1H3,(H,26,34)(H,27,35)(H,30,36)(H,37,38)(H,39,40)(H,28,29,31,32);16H,3-14H2,1-2H3,(H,20,23)(H,21,24)(H,25,26)
• InChIKey: RAOLKRATHWIISJ-UHFFFAOYSA-N
• XLogP: -0.64
• TPSA: 417.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 44
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.19
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid?

The IUPAC name of 2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid (CID 160571166) is 2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid.

What is the SMILES notation for 2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid?

The canonical SMILES for 2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]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)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCc1nn[nH]n1)C(=O)O)C(=O)O.

What is the InChIKey of 2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid?

The InChIKey is RAOLKRATHWIISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N7O12S.C19H34N2O7/c1-2-19(25(39)40)27-22(35)9-8-17(24(37)38)15-18(33)16-44-13-12-43-11-10-26-21(34)7-4-14-45(41,42)30-23(36)6-3-5-20-28-31-32-29-20;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/h17,19H,2-16H2,1H3,(H,26,34)(H,27,35)(H,30,36)(H,37,38)(H,39,40)(H,28,29,31,32);16H,3-14H2,1-2H3,(H,20,23)(H,21,24)(H,25,26).

What are the key properties of 2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid?

2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid has a molecular weight of 1066.19 g/mol, XLogP of -0.64, 44 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid is sourced from PubChem (CID 160571166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).