N-(6-methoxyhexyl)-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]butanoylamino]heptanamide

C42H80N6O13 — CID 170415736

About N-(6-methoxyhexyl)-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]butanoylamino]heptanamide

N-(6-methoxyhexyl)-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]butanoylamino]heptanamide (PubChem CID 170415736) has the molecular formula C42H80N6O13 and a molecular weight of 877.13 g/mol. Its IUPAC name is N-(6-methoxyhexyl)-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]butanoylamino]heptanamide.

Molecular Properties

• Compound Name: N-(6-methoxyhexyl)-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]butanoylamino]heptanamide
• PubChem CID: 170415736
• Molecular Formula: C42H80N6O13
• Molecular Weight: 877.13 g/mol
• Exact Mass: 876.58
• IUPAC Name: N-(6-methoxyhexyl)-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]butanoylamino]heptanamide
• SMILES: COCCCCCCNC(=O)CC(CCCCNC(=O)COCCOCCNC(=O)CCCCOC)NC(=O)CCCNC(=O)COCCOCCNC(=O)CCCCOC
• InChI: InChI=1S/C42H80N6O13/c1-55-24-11-5-4-9-19-43-40(52)33-36(15-6-10-20-44-41(53)34-60-31-29-58-27-22-46-37(49)16-7-12-25-56-2)48-39(51)18-14-21-45-42(54)35-61-32-30-59-28-23-47-38(50)17-8-13-26-57-3/h36H,4-35H2,1-3H3,(H,43,52)(H,44,53)(H,45,54)(H,46,49)(H,47,50)(H,48,51)
• InChIKey: IFDWHCBXGGIFMW-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 239.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 45
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.13
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxyhexyl)-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]butanoylamino]heptanamide?

The IUPAC name of N-(6-methoxyhexyl)-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]butanoylamino]heptanamide (CID 170415736) is N-(6-methoxyhexyl)-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]butanoylamino]heptanamide.

What is the SMILES notation for N-(6-methoxyhexyl)-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]butanoylamino]heptanamide?

The canonical SMILES for N-(6-methoxyhexyl)-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]butanoylamino]heptanamide is COCCCCCCNC(=O)CC(CCCCNC(=O)COCCOCCNC(=O)CCCCOC)NC(=O)CCCNC(=O)COCCOCCNC(=O)CCCCOC.

What is the InChIKey of N-(6-methoxyhexyl)-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]butanoylamino]heptanamide?

The InChIKey is IFDWHCBXGGIFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80N6O13/c1-55-24-11-5-4-9-19-43-40(52)33-36(15-6-10-20-44-41(53)34-60-31-29-58-27-22-46-37(49)16-7-12-25-56-2)48-39(51)18-14-21-45-42(54)35-61-32-30-59-28-23-47-38(50)17-8-13-26-57-3/h36H,4-35H2,1-3H3,(H,43,52)(H,44,53)(H,45,54)(H,46,49)(H,47,50)(H,48,51).

What are the key properties of N-(6-methoxyhexyl)-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]butanoylamino]heptanamide?

N-(6-methoxyhexyl)-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]butanoylamino]heptanamide has a molecular weight of 877.13 g/mol, XLogP of 1.30, 45 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methoxyhexyl)-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]butanoylamino]heptanamide is sourced from PubChem (CID 170415736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).