3-[3,7-bis(methylamino)heptanoylamino]-N-[5-[[3-[3,7-bis(methylamino)heptanoylamino]-7-(methylamino)heptanoyl]amino]-7-oxooctyl]octanamide

C42H85N9O5 — CID 170598122

About 3-[3,7-bis(methylamino)heptanoylamino]-N-[5-[[3-[3,7-bis(methylamino)heptanoylamino]-7-(methylamino)heptanoyl]amino]-7-oxooctyl]octanamide

3-[3,7-bis(methylamino)heptanoylamino]-N-[5-[[3-[3,7-bis(methylamino)heptanoylamino]-7-(methylamino)heptanoyl]amino]-7-oxooctyl]octanamide (PubChem CID 170598122) has the molecular formula C42H85N9O5 and a molecular weight of 796.20 g/mol. Its IUPAC name is 3-[3,7-bis(methylamino)heptanoylamino]-N-[5-[[3-[3,7-bis(methylamino)heptanoylamino]-7-(methylamino)heptanoyl]amino]-7-oxooctyl]octanamide.

Molecular Properties

• Compound Name: 3-[3,7-bis(methylamino)heptanoylamino]-N-[5-[[3-[3,7-bis(methylamino)heptanoylamino]-7-(methylamino)heptanoyl]amino]-7-oxooctyl]octanamide
• PubChem CID: 170598122
• Molecular Formula: C42H85N9O5
• Molecular Weight: 796.20 g/mol
• Exact Mass: 795.67
• IUPAC Name: 3-[3,7-bis(methylamino)heptanoylamino]-N-[5-[[3-[3,7-bis(methylamino)heptanoylamino]-7-(methylamino)heptanoyl]amino]-7-oxooctyl]octanamide
• SMILES: CCCCCC(CC(=O)NCCCCC(CC(C)=O)NC(=O)CC(CCCCNC)NC(=O)CC(CCCCNC)NC)NC(=O)CC(CCCCNC)NC
• InChI: InChI=1S/C42H85N9O5/c1-8-9-10-21-37(50-40(54)29-34(46-6)19-11-15-24-43-3)31-39(53)48-27-18-14-22-36(28-33(2)52)49-42(56)32-38(23-13-17-26-45-5)51-41(55)30-35(47-7)20-12-16-25-44-4/h34-38,43-47H,8-32H2,1-7H3,(H,48,53)(H,49,56)(H,50,54)(H,51,55)
• InChIKey: DUNAFBRFGHMMKV-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 193.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.20
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3,7-bis(methylamino)heptanoylamino]-N-[5-[[3-[3,7-bis(methylamino)heptanoylamino]-7-(methylamino)heptanoyl]amino]-7-oxooctyl]octanamide?

The IUPAC name of 3-[3,7-bis(methylamino)heptanoylamino]-N-[5-[[3-[3,7-bis(methylamino)heptanoylamino]-7-(methylamino)heptanoyl]amino]-7-oxooctyl]octanamide (CID 170598122) is 3-[3,7-bis(methylamino)heptanoylamino]-N-[5-[[3-[3,7-bis(methylamino)heptanoylamino]-7-(methylamino)heptanoyl]amino]-7-oxooctyl]octanamide.

What is the SMILES notation for 3-[3,7-bis(methylamino)heptanoylamino]-N-[5-[[3-[3,7-bis(methylamino)heptanoylamino]-7-(methylamino)heptanoyl]amino]-7-oxooctyl]octanamide?

The canonical SMILES for 3-[3,7-bis(methylamino)heptanoylamino]-N-[5-[[3-[3,7-bis(methylamino)heptanoylamino]-7-(methylamino)heptanoyl]amino]-7-oxooctyl]octanamide is CCCCCC(CC(=O)NCCCCC(CC(C)=O)NC(=O)CC(CCCCNC)NC(=O)CC(CCCCNC)NC)NC(=O)CC(CCCCNC)NC.

What is the InChIKey of 3-[3,7-bis(methylamino)heptanoylamino]-N-[5-[[3-[3,7-bis(methylamino)heptanoylamino]-7-(methylamino)heptanoyl]amino]-7-oxooctyl]octanamide?

The InChIKey is DUNAFBRFGHMMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H85N9O5/c1-8-9-10-21-37(50-40(54)29-34(46-6)19-11-15-24-43-3)31-39(53)48-27-18-14-22-36(28-33(2)52)49-42(56)32-38(23-13-17-26-45-5)51-41(55)30-35(47-7)20-12-16-25-44-4/h34-38,43-47H,8-32H2,1-7H3,(H,48,53)(H,49,56)(H,50,54)(H,51,55).

What are the key properties of 3-[3,7-bis(methylamino)heptanoylamino]-N-[5-[[3-[3,7-bis(methylamino)heptanoylamino]-7-(methylamino)heptanoyl]amino]-7-oxooctyl]octanamide?

3-[3,7-bis(methylamino)heptanoylamino]-N-[5-[[3-[3,7-bis(methylamino)heptanoylamino]-7-(methylamino)heptanoyl]amino]-7-oxooctyl]octanamide has a molecular weight of 796.20 g/mol, XLogP of 3.19, 39 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,7-bis(methylamino)heptanoylamino]-N-[5-[[3-[3,7-bis(methylamino)heptanoylamino]-7-(methylamino)heptanoyl]amino]-7-oxooctyl]octanamide is sourced from PubChem (CID 170598122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).