2-[[2-[2-[2-[[4-carboxy-4-[[4-carboxy-4-[4-[[3,3,5,5-tetramethyl-6-(2H-tetrazol-5-yl)hexanoyl]sulfamoyl]butanoylamino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid

C40H68N10O16S — CID 138744969

About 2-[[2-[2-[2-[[4-carboxy-4-[[4-carboxy-4-[4-[[3,3,5,5-tetramethyl-6-(2H-tetrazol-5-yl)hexanoyl]sulfamoyl]butanoylamino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid

2-[[2-[2-[2-[[4-carboxy-4-[[4-carboxy-4-[4-[[3,3,5,5-tetramethyl-6-(2H-tetrazol-5-yl)hexanoyl]sulfamoyl]butanoylamino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid (PubChem CID 138744969) has the molecular formula C40H68N10O16S and a molecular weight of 977.10 g/mol. Its IUPAC name is 2-[[2-[2-[2-[[4-carboxy-4-[[4-carboxy-4-[4-[[3,3,5,5-tetramethyl-6-(2H-tetrazol-5-yl)hexanoyl]sulfamoyl]butanoylamino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[2-[[4-carboxy-4-[[4-carboxy-4-[4-[[3,3,5,5-tetramethyl-6-(2H-tetrazol-5-yl)hexanoyl]sulfamoyl]butanoylamino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid
• PubChem CID: 138744969
• Molecular Formula: C40H68N10O16S
• Molecular Weight: 977.10 g/mol
• Exact Mass: 976.45
• IUPAC Name: 2-[[2-[2-[2-[[4-carboxy-4-[[4-carboxy-4-[4-[[3,3,5,5-tetramethyl-6-(2H-tetrazol-5-yl)hexanoyl]sulfamoyl]butanoylamino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid
• SMILES: CCC(=O)NCCCCC(NC(=O)COCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCCS(=O)(=O)NC(=O)CC(C)(C)CC(C)(C)Cc1nn[nH]n1)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C40H68N10O16S/c1-6-30(51)41-16-8-7-10-26(36(57)58)45-35(56)24-66-20-19-65-18-17-42-31(52)14-12-27(37(59)60)44-33(54)15-13-28(38(61)62)43-32(53)11-9-21-67(63,64)48-34(55)23-40(4,5)25-39(2,3)22-29-46-49-50-47-29/h26-28H,6-25H2,1-5H3,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,45,56)(H,48,55)(H,57,58)(H,59,60)(H,61,62)(H,46,47,49,50)
• InChIKey: RDBVVLBHCNYICF-UHFFFAOYSA-N
• XLogP: -1.08
• TPSA: 393.56 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.10
LogP ≤ 5	-1.08
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 2-[[2-[2-[2-[[4-carboxy-4-[[4-carboxy-4-[4-[[3,3,5,5-tetramethyl-6-(2H-tetrazol-5-yl)hexanoyl]sulfamoyl]butanoylamino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid?

The IUPAC name of 2-[[2-[2-[2-[[4-carboxy-4-[[4-carboxy-4-[4-[[3,3,5,5-tetramethyl-6-(2H-tetrazol-5-yl)hexanoyl]sulfamoyl]butanoylamino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid (CID 138744969) is 2-[[2-[2-[2-[[4-carboxy-4-[[4-carboxy-4-[4-[[3,3,5,5-tetramethyl-6-(2H-tetrazol-5-yl)hexanoyl]sulfamoyl]butanoylamino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid.

What is the SMILES notation for 2-[[2-[2-[2-[[4-carboxy-4-[[4-carboxy-4-[4-[[3,3,5,5-tetramethyl-6-(2H-tetrazol-5-yl)hexanoyl]sulfamoyl]butanoylamino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid?

The canonical SMILES for 2-[[2-[2-[2-[[4-carboxy-4-[[4-carboxy-4-[4-[[3,3,5,5-tetramethyl-6-(2H-tetrazol-5-yl)hexanoyl]sulfamoyl]butanoylamino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid is CCC(=O)NCCCCC(NC(=O)COCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCCS(=O)(=O)NC(=O)CC(C)(C)CC(C)(C)Cc1nn[nH]n1)C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[2-[2-[[4-carboxy-4-[[4-carboxy-4-[4-[[3,3,5,5-tetramethyl-6-(2H-tetrazol-5-yl)hexanoyl]sulfamoyl]butanoylamino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid?

The InChIKey is RDBVVLBHCNYICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H68N10O16S/c1-6-30(51)41-16-8-7-10-26(36(57)58)45-35(56)24-66-20-19-65-18-17-42-31(52)14-12-27(37(59)60)44-33(54)15-13-28(38(61)62)43-32(53)11-9-21-67(63,64)48-34(55)23-40(4,5)25-39(2,3)22-29-46-49-50-47-29/h26-28H,6-25H2,1-5H3,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,45,56)(H,48,55)(H,57,58)(H,59,60)(H,61,62)(H,46,47,49,50).

What are the key properties of 2-[[2-[2-[2-[[4-carboxy-4-[[4-carboxy-4-[4-[[3,3,5,5-tetramethyl-6-(2H-tetrazol-5-yl)hexanoyl]sulfamoyl]butanoylamino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid?

2-[[2-[2-[2-[[4-carboxy-4-[[4-carboxy-4-[4-[[3,3,5,5-tetramethyl-6-(2H-tetrazol-5-yl)hexanoyl]sulfamoyl]butanoylamino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid has a molecular weight of 977.10 g/mol, XLogP of -1.08, 37 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[2-[[4-carboxy-4-[[4-carboxy-4-[4-[[3,3,5,5-tetramethyl-6-(2H-tetrazol-5-yl)hexanoyl]sulfamoyl]butanoylamino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid is sourced from PubChem (CID 138744969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).