benzyl 5-[4-[4-[(7-amino-3-oxoheptyl)amino]-6-(8-amino-4-oxooctyl)-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate

C34H52N8O5 — CID 158030110

About benzyl 5-[4-[4-[(7-amino-3-oxoheptyl)amino]-6-(8-amino-4-oxooctyl)-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate

benzyl 5-[4-[4-[(7-amino-3-oxoheptyl)amino]-6-(8-amino-4-oxooctyl)-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate (PubChem CID 158030110) has the molecular formula C34H52N8O5 and a molecular weight of 652.84 g/mol. Its IUPAC name is benzyl 5-[4-[4-[(7-amino-3-oxoheptyl)amino]-6-(8-amino-4-oxooctyl)-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate.

Molecular Properties

• Compound Name: benzyl 5-[4-[4-[(7-amino-3-oxoheptyl)amino]-6-(8-amino-4-oxooctyl)-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate
• PubChem CID: 158030110
• Molecular Formula: C34H52N8O5
• Molecular Weight: 652.84 g/mol
• Exact Mass: 652.41
• IUPAC Name: benzyl 5-[4-[4-[(7-amino-3-oxoheptyl)amino]-6-(8-amino-4-oxooctyl)-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate
• SMILES: NCCCCC(=O)CCCc1nc(NCCC(=O)CCCCN)nc(N2CCN(C(=O)CCCC(=O)OCc3ccccc3)CC2)n1
• InChI: InChI=1S/C34H52N8O5/c35-19-6-4-12-28(43)14-8-15-30-38-33(37-21-18-29(44)13-5-7-20-36)40-34(39-30)42-24-22-41(23-25-42)31(45)16-9-17-32(46)47-26-27-10-2-1-3-11-27/h1-3,10-11H,4-9,12-26,35-36H2,(H,37,38,39,40)
• InChIKey: OVFKTAXUDRUNQD-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 186.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.84
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[4-[4-[(7-amino-3-oxoheptyl)amino]-6-(8-amino-4-oxooctyl)-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate?

The IUPAC name of benzyl 5-[4-[4-[(7-amino-3-oxoheptyl)amino]-6-(8-amino-4-oxooctyl)-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate (CID 158030110) is benzyl 5-[4-[4-[(7-amino-3-oxoheptyl)amino]-6-(8-amino-4-oxooctyl)-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate.

What is the SMILES notation for benzyl 5-[4-[4-[(7-amino-3-oxoheptyl)amino]-6-(8-amino-4-oxooctyl)-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate?

The canonical SMILES for benzyl 5-[4-[4-[(7-amino-3-oxoheptyl)amino]-6-(8-amino-4-oxooctyl)-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate is NCCCCC(=O)CCCc1nc(NCCC(=O)CCCCN)nc(N2CCN(C(=O)CCCC(=O)OCc3ccccc3)CC2)n1.

What is the InChIKey of benzyl 5-[4-[4-[(7-amino-3-oxoheptyl)amino]-6-(8-amino-4-oxooctyl)-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate?

The InChIKey is OVFKTAXUDRUNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N8O5/c35-19-6-4-12-28(43)14-8-15-30-38-33(37-21-18-29(44)13-5-7-20-36)40-34(39-30)42-24-22-41(23-25-42)31(45)16-9-17-32(46)47-26-27-10-2-1-3-11-27/h1-3,10-11H,4-9,12-26,35-36H2,(H,37,38,39,40).

What are the key properties of benzyl 5-[4-[4-[(7-amino-3-oxoheptyl)amino]-6-(8-amino-4-oxooctyl)-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate?

benzyl 5-[4-[4-[(7-amino-3-oxoheptyl)amino]-6-(8-amino-4-oxooctyl)-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate has a molecular weight of 652.84 g/mol, XLogP of 2.95, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-[4-[4-[(7-amino-3-oxoheptyl)amino]-6-(8-amino-4-oxooctyl)-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 158030110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).