2-[3-(methylamino)-3-oxopropyl]-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid

C32H57N7O8S — CID 162072611

About 2-[3-(methylamino)-3-oxopropyl]-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid

2-[3-(methylamino)-3-oxopropyl]-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid (PubChem CID 162072611) has the molecular formula C32H57N7O8S and a molecular weight of 699.92 g/mol. Its IUPAC name is 2-[3-(methylamino)-3-oxopropyl]-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid.

Molecular Properties

• Compound Name: 2-[3-(methylamino)-3-oxopropyl]-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid
• PubChem CID: 162072611
• Molecular Formula: C32H57N7O8S
• Molecular Weight: 699.92 g/mol
• Exact Mass: 699.40
• IUPAC Name: 2-[3-(methylamino)-3-oxopropyl]-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid
• SMILES: CNC(=O)CCC(CC(=O)CCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O
• InChI: InChI=1S/C32H57N7O8S/c1-33-29(41)22-21-26(32(44)45)25-27(40)17-15-23-34-30(42)20-16-24-48(46,47)37-31(43)19-14-12-10-8-6-4-2-3-5-7-9-11-13-18-28-35-38-39-36-28/h26H,2-25H2,1H3,(H,33,41)(H,34,42)(H,37,43)(H,44,45)(H,35,36,38,39)
• InChIKey: KKFIMHPZOLOIMK-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 230.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.92
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylamino)-3-oxopropyl]-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid?

The IUPAC name of 2-[3-(methylamino)-3-oxopropyl]-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid (CID 162072611) is 2-[3-(methylamino)-3-oxopropyl]-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid.

What is the SMILES notation for 2-[3-(methylamino)-3-oxopropyl]-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid?

The canonical SMILES for 2-[3-(methylamino)-3-oxopropyl]-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid is CNC(=O)CCC(CC(=O)CCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O.

What is the InChIKey of 2-[3-(methylamino)-3-oxopropyl]-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid?

The InChIKey is KKFIMHPZOLOIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57N7O8S/c1-33-29(41)22-21-26(32(44)45)25-27(40)17-15-23-34-30(42)20-16-24-48(46,47)37-31(43)19-14-12-10-8-6-4-2-3-5-7-9-11-13-18-28-35-38-39-36-28/h26H,2-25H2,1H3,(H,33,41)(H,34,42)(H,37,43)(H,44,45)(H,35,36,38,39).

What are the key properties of 2-[3-(methylamino)-3-oxopropyl]-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid?

2-[3-(methylamino)-3-oxopropyl]-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid has a molecular weight of 699.92 g/mol, XLogP of 3.51, 31 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(methylamino)-3-oxopropyl]-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid is sourced from PubChem (CID 162072611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).