2-[[4-carboxy-4-[4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoylamino]butanoyl]amino]-5-[2-[2-[2-[[(5R)-5-formyl-6-hydroxy-5-(phosphanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

C48H86N11O16PS — CID 134334165

About 2-[[4-carboxy-4-[4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoylamino]butanoyl]amino]-5-[2-[2-[2-[[(5R)-5-formyl-6-hydroxy-5-(phosphanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

2-[[4-carboxy-4-[4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoylamino]butanoyl]amino]-5-[2-[2-[2-[[(5R)-5-formyl-6-hydroxy-5-(phosphanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (PubChem CID 134334165) has the molecular formula C48H86N11O16PS and a molecular weight of 1136.32 g/mol. Its IUPAC name is 2-[[4-carboxy-4-[4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoylamino]butanoyl]amino]-5-[2-[2-[2-[[(5R)-5-formyl-6-hydroxy-5-(phosphanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-carboxy-4-[4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoylamino]butanoyl]amino]-5-[2-[2-[2-[[(5R)-5-formyl-6-hydroxy-5-(phosphanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• PubChem CID: 134334165
• Molecular Formula: C48H86N11O16PS
• Molecular Weight: 1136.32 g/mol
• Exact Mass: 1135.57
• IUPAC Name: 2-[[4-carboxy-4-[4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoylamino]butanoyl]amino]-5-[2-[2-[2-[[(5R)-5-formyl-6-hydroxy-5-(phosphanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• SMILES: O=C[C@](CO)(CCCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O)C(=O)O)NP
• InChI: InChI=1S/C48H86N11O16PS/c60-35-48(36-61,57-76)26-14-15-27-50-45(67)34-75-32-31-74-30-29-51-41(63)24-22-37(46(68)69)53-43(65)25-23-38(47(70)71)52-42(64)20-16-28-49-40(62)21-17-33-77(72,73)56-44(66)19-13-11-9-7-5-3-1-2-4-6-8-10-12-18-39-54-58-59-55-39/h35,37-38,57,61H,1-34,36,76H2,(H,49,62)(H,50,67)(H,51,63)(H,52,64)(H,53,65)(H,56,66)(H,68,69)(H,70,71)(H,54,55,58,59)/t37?,38?,48-/m0/s1
• InChIKey: YCVZULDLNVRXBO-ALXVNIHMSA-N
• XLogP: 0.77
• TPSA: 405.59 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 51
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.32
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-carboxy-4-[4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoylamino]butanoyl]amino]-5-[2-[2-[2-[[(5R)-5-formyl-6-hydroxy-5-(phosphanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The IUPAC name of 2-[[4-carboxy-4-[4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoylamino]butanoyl]amino]-5-[2-[2-[2-[[(5R)-5-formyl-6-hydroxy-5-(phosphanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (CID 134334165) is 2-[[4-carboxy-4-[4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoylamino]butanoyl]amino]-5-[2-[2-[2-[[(5R)-5-formyl-6-hydroxy-5-(phosphanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

What is the SMILES notation for 2-[[4-carboxy-4-[4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoylamino]butanoyl]amino]-5-[2-[2-[2-[[(5R)-5-formyl-6-hydroxy-5-(phosphanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The canonical SMILES for 2-[[4-carboxy-4-[4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoylamino]butanoyl]amino]-5-[2-[2-[2-[[(5R)-5-formyl-6-hydroxy-5-(phosphanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is O=C[C@](CO)(CCCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O)C(=O)O)NP.

What is the InChIKey of 2-[[4-carboxy-4-[4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoylamino]butanoyl]amino]-5-[2-[2-[2-[[(5R)-5-formyl-6-hydroxy-5-(phosphanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The InChIKey is YCVZULDLNVRXBO-ALXVNIHMSA-N. The full InChI is InChI=1S/C48H86N11O16PS/c60-35-48(36-61,57-76)26-14-15-27-50-45(67)34-75-32-31-74-30-29-51-41(63)24-22-37(46(68)69)53-43(65)25-23-38(47(70)71)52-42(64)20-16-28-49-40(62)21-17-33-77(72,73)56-44(66)19-13-11-9-7-5-3-1-2-4-6-8-10-12-18-39-54-58-59-55-39/h35,37-38,57,61H,1-34,36,76H2,(H,49,62)(H,50,67)(H,51,63)(H,52,64)(H,53,65)(H,56,66)(H,68,69)(H,70,71)(H,54,55,58,59)/t37?,38?,48-/m0/s1.

What are the key properties of 2-[[4-carboxy-4-[4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoylamino]butanoyl]amino]-5-[2-[2-[2-[[(5R)-5-formyl-6-hydroxy-5-(phosphanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

2-[[4-carboxy-4-[4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoylamino]butanoyl]amino]-5-[2-[2-[2-[[(5R)-5-formyl-6-hydroxy-5-(phosphanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 1136.32 g/mol, XLogP of 0.77, 51 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-carboxy-4-[4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoylamino]butanoyl]amino]-5-[2-[2-[2-[[(5R)-5-formyl-6-hydroxy-5-(phosphanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 134334165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).