5-amino-2-[[4-carboxy-4-[[2-[2-[2-[[4-carboxy-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxopentanoic acid

C42H72N10O16S — CID 123697479

About 5-amino-2-[[4-carboxy-4-[[2-[2-[2-[[4-carboxy-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[4-carboxy-4-[[2-[2-[2-[[4-carboxy-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxopentanoic acid (PubChem CID 123697479) has the molecular formula C42H72N10O16S and a molecular weight of 1005.16 g/mol. Its IUPAC name is 5-amino-2-[[4-carboxy-4-[[2-[2-[2-[[4-carboxy-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[4-carboxy-4-[[2-[2-[2-[[4-carboxy-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 123697479
• Molecular Formula: C42H72N10O16S
• Molecular Weight: 1005.16 g/mol
• Exact Mass: 1004.48
• IUPAC Name: 5-amino-2-[[4-carboxy-4-[[2-[2-[2-[[4-carboxy-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CCC(NC(=O)CCC(NC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C42H72N10O16S/c43-33(53)21-18-30(40(59)60)46-37(56)23-20-32(42(63)64)47-39(58)29-68-27-26-67-25-24-44-35(54)22-19-31(41(61)62)45-36(55)17-14-28-69(65,66)50-38(57)16-13-11-9-7-5-3-1-2-4-6-8-10-12-15-34-48-51-52-49-34/h30-32H,1-29H2,(H2,43,53)(H,44,54)(H,45,55)(H,46,56)(H,47,58)(H,50,57)(H,59,60)(H,61,62)(H,63,64)(H,48,49,51,52)
• InChIKey: XLINXOLRPQBVON-UHFFFAOYSA-N
• XLogP: 0.11
• TPSA: 407.55 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 44
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.16
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	10
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 5-amino-2-[[4-carboxy-4-[[2-[2-[2-[[4-carboxy-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[4-carboxy-4-[[2-[2-[2-[[4-carboxy-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxopentanoic acid (CID 123697479) is 5-amino-2-[[4-carboxy-4-[[2-[2-[2-[[4-carboxy-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[4-carboxy-4-[[2-[2-[2-[[4-carboxy-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[4-carboxy-4-[[2-[2-[2-[[4-carboxy-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxopentanoic acid is NC(=O)CCC(NC(=O)CCC(NC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 5-amino-2-[[4-carboxy-4-[[2-[2-[2-[[4-carboxy-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxopentanoic acid?

The InChIKey is XLINXOLRPQBVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N10O16S/c43-33(53)21-18-30(40(59)60)46-37(56)23-20-32(42(63)64)47-39(58)29-68-27-26-67-25-24-44-35(54)22-19-31(41(61)62)45-36(55)17-14-28-69(65,66)50-38(57)16-13-11-9-7-5-3-1-2-4-6-8-10-12-15-34-48-51-52-49-34/h30-32H,1-29H2,(H2,43,53)(H,44,54)(H,45,55)(H,46,56)(H,47,58)(H,50,57)(H,59,60)(H,61,62)(H,63,64)(H,48,49,51,52).

What are the key properties of 5-amino-2-[[4-carboxy-4-[[2-[2-[2-[[4-carboxy-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxopentanoic acid?

5-amino-2-[[4-carboxy-4-[[2-[2-[2-[[4-carboxy-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1005.16 g/mol, XLogP of 0.11, 44 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[4-carboxy-4-[[2-[2-[2-[[4-carboxy-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 123697479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).