2-[3-[(1-carboxy-4-oxohexyl)amino]-3-oxopropyl]-4-oxo-7-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]heptanoic acid;N-[4-(4-methylphenyl)-4-oxobutyl]-2-(2-propoxyethoxy)acetamide

C44H68N8O15S — CID 162196886

About 2-[3-[(1-carboxy-4-oxohexyl)amino]-3-oxopropyl]-4-oxo-7-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]heptanoic acid;N-[4-(4-methylphenyl)-4-oxobutyl]-2-(2-propoxyethoxy)acetamide

2-[3-[(1-carboxy-4-oxohexyl)amino]-3-oxopropyl]-4-oxo-7-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]heptanoic acid;N-[4-(4-methylphenyl)-4-oxobutyl]-2-(2-propoxyethoxy)acetamide (PubChem CID 162196886) has the molecular formula C44H68N8O15S and a molecular weight of 981.14 g/mol. Its IUPAC name is 2-[3-[(1-carboxy-4-oxohexyl)amino]-3-oxopropyl]-4-oxo-7-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]heptanoic acid;N-[4-(4-methylphenyl)-4-oxobutyl]-2-(2-propoxyethoxy)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(1-carboxy-4-oxohexyl)amino]-3-oxopropyl]-4-oxo-7-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]heptanoic acid;N-[4-(4-methylphenyl)-4-oxobutyl]-2-(2-propoxyethoxy)acetamide
• PubChem CID: 162196886
• Molecular Formula: C44H68N8O15S
• Molecular Weight: 981.14 g/mol
• Exact Mass: 980.45
• IUPAC Name: 2-[3-[(1-carboxy-4-oxohexyl)amino]-3-oxopropyl]-4-oxo-7-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]heptanoic acid;N-[4-(4-methylphenyl)-4-oxobutyl]-2-(2-propoxyethoxy)acetamide
• SMILES: CCC(=O)CCC(NC(=O)CCC(CC(=O)CCCNC(=O)CCCS(=O)(=O)NC(=O)CCCc1nn[nH]n1)C(=O)O)C(=O)O.CCCOCCOCC(=O)NCCCC(=O)c1ccc(C)cc1
• InChI: InChI=1S/C26H41N7O11S.C18H27NO4/c1-2-18(34)11-12-20(26(41)42)28-23(37)13-10-17(25(39)40)16-19(35)6-4-14-27-22(36)9-5-15-45(43,44)31-24(38)8-3-7-21-29-32-33-30-21;1-3-11-22-12-13-23-14-18(21)19-10-4-5-17(20)16-8-6-15(2)7-9-16/h17,20H,2-16H2,1H3,(H,27,36)(H,28,37)(H,31,38)(H,39,40)(H,41,42)(H,29,30,32,33);6-9H,3-5,10-14H2,1-2H3,(H,19,21)
• InChIKey: ZRBFNYGMCGOWLC-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 349.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.14
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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-carboxy-4-oxohexyl)amino]-3-oxopropyl]-4-oxo-7-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]heptanoic acid;N-[4-(4-methylphenyl)-4-oxobutyl]-2-(2-propoxyethoxy)acetamide?

The IUPAC name of 2-[3-[(1-carboxy-4-oxohexyl)amino]-3-oxopropyl]-4-oxo-7-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]heptanoic acid;N-[4-(4-methylphenyl)-4-oxobutyl]-2-(2-propoxyethoxy)acetamide (CID 162196886) is 2-[3-[(1-carboxy-4-oxohexyl)amino]-3-oxopropyl]-4-oxo-7-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]heptanoic acid;N-[4-(4-methylphenyl)-4-oxobutyl]-2-(2-propoxyethoxy)acetamide.

What is the SMILES notation for 2-[3-[(1-carboxy-4-oxohexyl)amino]-3-oxopropyl]-4-oxo-7-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]heptanoic acid;N-[4-(4-methylphenyl)-4-oxobutyl]-2-(2-propoxyethoxy)acetamide?

The canonical SMILES for 2-[3-[(1-carboxy-4-oxohexyl)amino]-3-oxopropyl]-4-oxo-7-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]heptanoic acid;N-[4-(4-methylphenyl)-4-oxobutyl]-2-(2-propoxyethoxy)acetamide is CCC(=O)CCC(NC(=O)CCC(CC(=O)CCCNC(=O)CCCS(=O)(=O)NC(=O)CCCc1nn[nH]n1)C(=O)O)C(=O)O.CCCOCCOCC(=O)NCCCC(=O)c1ccc(C)cc1.

What is the InChIKey of 2-[3-[(1-carboxy-4-oxohexyl)amino]-3-oxopropyl]-4-oxo-7-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]heptanoic acid;N-[4-(4-methylphenyl)-4-oxobutyl]-2-(2-propoxyethoxy)acetamide?

The InChIKey is ZRBFNYGMCGOWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N7O11S.C18H27NO4/c1-2-18(34)11-12-20(26(41)42)28-23(37)13-10-17(25(39)40)16-19(35)6-4-14-27-22(36)9-5-15-45(43,44)31-24(38)8-3-7-21-29-32-33-30-21;1-3-11-22-12-13-23-14-18(21)19-10-4-5-17(20)16-8-6-15(2)7-9-16/h17,20H,2-16H2,1H3,(H,27,36)(H,28,37)(H,31,38)(H,39,40)(H,41,42)(H,29,30,32,33);6-9H,3-5,10-14H2,1-2H3,(H,19,21).

What are the key properties of 2-[3-[(1-carboxy-4-oxohexyl)amino]-3-oxopropyl]-4-oxo-7-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]heptanoic acid;N-[4-(4-methylphenyl)-4-oxobutyl]-2-(2-propoxyethoxy)acetamide?

2-[3-[(1-carboxy-4-oxohexyl)amino]-3-oxopropyl]-4-oxo-7-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]heptanoic acid;N-[4-(4-methylphenyl)-4-oxobutyl]-2-(2-propoxyethoxy)acetamide has a molecular weight of 981.14 g/mol, XLogP of 1.93, 37 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1-carboxy-4-oxohexyl)amino]-3-oxopropyl]-4-oxo-7-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]heptanoic acid;N-[4-(4-methylphenyl)-4-oxobutyl]-2-(2-propoxyethoxy)acetamide is sourced from PubChem (CID 162196886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).