2-[3-[[1-carboxy-7-[2-[2-[[1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]amino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid

C59H95N9O19S — CID 159324032

About 2-[3-[[1-carboxy-7-[2-[2-[[1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]amino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid

2-[3-[[1-carboxy-7-[2-[2-[[1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]amino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid (PubChem CID 159324032) has the molecular formula C59H95N9O19S and a molecular weight of 1266.52 g/mol. Its IUPAC name is 2-[3-[[1-carboxy-7-[2-[2-[[1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]amino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[1-carboxy-7-[2-[2-[[1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]amino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
• PubChem CID: 159324032
• Molecular Formula: C59H95N9O19S
• Molecular Weight: 1266.52 g/mol
• Exact Mass: 1265.65
• IUPAC Name: 2-[3-[[1-carboxy-7-[2-[2-[[1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]amino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
• SMILES: Cc1ccc(C(=O)NCCCCC(NC(=O)COCCOCCCC(=O)CCC(NC(=O)CCC(CC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc2nn[nH]n2)C(=O)O)C(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C59H95N9O19S/c1-44-24-26-45(27-25-44)56(75)61-32-16-15-20-49(58(78)79)63-55(74)43-87-39-36-84-34-17-19-47(69)29-30-50(59(80)81)62-53(72)31-28-46(57(76)77)41-48(70)42-86-38-37-85-35-33-60-52(71)23-18-40-88(82,83)66-54(73)22-14-12-10-8-6-4-2-3-5-7-9-11-13-21-51-64-67-68-65-51/h24-27,46,49-50H,2-23,28-43H2,1H3,(H,60,71)(H,61,75)(H,62,72)(H,63,74)(H,66,73)(H,76,77)(H,78,79)(H,80,81)(H,64,65,67,68)
• InChIKey: LECZEWYGTYQGFG-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 417.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 57
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1266.52
LogP ≤ 5	4.23
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-carboxy-7-[2-[2-[[1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]amino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid?

The IUPAC name of 2-[3-[[1-carboxy-7-[2-[2-[[1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]amino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid (CID 159324032) is 2-[3-[[1-carboxy-7-[2-[2-[[1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]amino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid.

What is the SMILES notation for 2-[3-[[1-carboxy-7-[2-[2-[[1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]amino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid?

The canonical SMILES for 2-[3-[[1-carboxy-7-[2-[2-[[1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]amino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid is Cc1ccc(C(=O)NCCCCC(NC(=O)COCCOCCCC(=O)CCC(NC(=O)CCC(CC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc2nn[nH]n2)C(=O)O)C(=O)O)C(=O)O)cc1.

What is the InChIKey of 2-[3-[[1-carboxy-7-[2-[2-[[1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]amino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid?

The InChIKey is LECZEWYGTYQGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H95N9O19S/c1-44-24-26-45(27-25-44)56(75)61-32-16-15-20-49(58(78)79)63-55(74)43-87-39-36-84-34-17-19-47(69)29-30-50(59(80)81)62-53(72)31-28-46(57(76)77)41-48(70)42-86-38-37-85-35-33-60-52(71)23-18-40-88(82,83)66-54(73)22-14-12-10-8-6-4-2-3-5-7-9-11-13-21-51-64-67-68-65-51/h24-27,46,49-50H,2-23,28-43H2,1H3,(H,60,71)(H,61,75)(H,62,72)(H,63,74)(H,66,73)(H,76,77)(H,78,79)(H,80,81)(H,64,65,67,68).

What are the key properties of 2-[3-[[1-carboxy-7-[2-[2-[[1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]amino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid?

2-[3-[[1-carboxy-7-[2-[2-[[1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]amino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid has a molecular weight of 1266.52 g/mol, XLogP of 4.23, 57 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[1-carboxy-7-[2-[2-[[1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]amino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid is sourced from PubChem (CID 159324032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).