16-[[4-[[4-[(5-amino-6-oxohexyl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid

C32H56N4O10 — CID 168992358

About 16-[[4-[[4-[(5-amino-6-oxohexyl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid

16-[[4-[[4-[(5-amino-6-oxohexyl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid (PubChem CID 168992358) has the molecular formula C32H56N4O10 and a molecular weight of 656.82 g/mol. Its IUPAC name is 16-[[4-[[4-[(5-amino-6-oxohexyl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid.

Molecular Properties

• Compound Name: 16-[[4-[[4-[(5-amino-6-oxohexyl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
• PubChem CID: 168992358
• Molecular Formula: C32H56N4O10
• Molecular Weight: 656.82 g/mol
• Exact Mass: 656.40
• IUPAC Name: 16-[[4-[[4-[(5-amino-6-oxohexyl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
• SMILES: NC(C=O)CCCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C32H56N4O10/c33-24(23-37)15-13-14-22-34-27(38)20-18-25(31(43)44)36-29(40)21-19-26(32(45)46)35-28(39)16-11-9-7-5-3-1-2-4-6-8-10-12-17-30(41)42/h23-26H,1-22,33H2,(H,34,38)(H,35,39)(H,36,40)(H,41,42)(H,43,44)(H,45,46)
• InChIKey: ZQIDVHSCHRDTDF-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 242.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 31
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.82
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-[[4-[[4-[(5-amino-6-oxohexyl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid?

The IUPAC name of 16-[[4-[[4-[(5-amino-6-oxohexyl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid (CID 168992358) is 16-[[4-[[4-[(5-amino-6-oxohexyl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid.

What is the SMILES notation for 16-[[4-[[4-[(5-amino-6-oxohexyl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid?

The canonical SMILES for 16-[[4-[[4-[(5-amino-6-oxohexyl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid is NC(C=O)CCCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 16-[[4-[[4-[(5-amino-6-oxohexyl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid?

The InChIKey is ZQIDVHSCHRDTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N4O10/c33-24(23-37)15-13-14-22-34-27(38)20-18-25(31(43)44)36-29(40)21-19-26(32(45)46)35-28(39)16-11-9-7-5-3-1-2-4-6-8-10-12-17-30(41)42/h23-26H,1-22,33H2,(H,34,38)(H,35,39)(H,36,40)(H,41,42)(H,43,44)(H,45,46).

What are the key properties of 16-[[4-[[4-[(5-amino-6-oxohexyl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid?

16-[[4-[[4-[(5-amino-6-oxohexyl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid has a molecular weight of 656.82 g/mol, XLogP of 3.04, 31 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[[4-[[4-[(5-amino-6-oxohexyl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid is sourced from PubChem (CID 168992358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).