N-[1-[[1-[[1-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]butanoylamino]heptanamide

C100H187N15O32 — CID 170415781

About N-[1-[[1-[[1-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]butanoylamino]heptanamide

N-[1-[[1-[[1-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]-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 170415781) has the molecular formula C100H187N15O32 and a molecular weight of 2111.67 g/mol. Its IUPAC name is N-[1-[[1-[[1-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]-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-[1-[[1-[[1-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]-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: 170415781
• Molecular Formula: C100H187N15O32
• Molecular Weight: 2111.67 g/mol
• Exact Mass: 2110.35
• IUPAC Name: N-[1-[[1-[[1-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]butanoylamino]heptanamide
• SMILES: COCCCCC(=O)NCCOCCOCC(=O)NCCCCC(CC(=O)NCCCCC(CO)COC)NC(=O)CC(CCCCNC(=O)COCCOCCNC(=O)CCCCOC)NC(=O)CC(CCCCNC(=O)COCCOCCNC(=O)CCCCOC)NC(=O)CC(CCCCNC(=O)COCCOCCNC(=O)CCCCOC)NC(=O)CCCNC(=O)COCCOCCNC(=O)CCCCOC
• InChI: InChI=1S/C100H187N15O32/c1-132-50-22-12-33-86(117)107-45-55-138-60-65-143-76-96(127)102-40-18-8-29-82(70-92(123)101-39-17-7-28-81(74-116)75-137-6)113-94(125)72-84(31-10-20-42-104-98(129)78-145-67-62-140-57-47-109-88(119)35-14-24-52-134-3)115-95(126)73-85(32-11-21-43-105-99(130)79-146-68-63-141-58-48-110-89(120)36-15-25-53-135-4)114-93(124)71-83(30-9-19-41-103-97(128)77-144-66-61-139-56-46-108-87(118)34-13-23-51-133-2)112-91(122)38-27-44-106-100(131)80-147-69-64-142-59-49-111-90(121)37-16-26-54-136-5/h81-85,116H,7-80H2,1-6H3,(H,101,123)(H,102,127)(H,103,128)(H,104,129)(H,105,130)(H,106,131)(H,107,117)(H,108,118)(H,109,119)(H,110,120)(H,111,121)(H,112,122)(H,113,125)(H,114,124)(H,115,126)
• InChIKey: VESOUXUKQIVYGG-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 604.41 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 32
• Rotatable Bonds: 109
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2111.67
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[[1-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]-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-[1-[[1-[[1-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]butanoylamino]heptanamide (CID 170415781) is N-[1-[[1-[[1-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]-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-[1-[[1-[[1-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]-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-[1-[[1-[[1-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]butanoylamino]heptanamide is COCCCCC(=O)NCCOCCOCC(=O)NCCCCC(CC(=O)NCCCCC(CO)COC)NC(=O)CC(CCCCNC(=O)COCCOCCNC(=O)CCCCOC)NC(=O)CC(CCCCNC(=O)COCCOCCNC(=O)CCCCOC)NC(=O)CC(CCCCNC(=O)COCCOCCNC(=O)CCCCOC)NC(=O)CCCNC(=O)COCCOCCNC(=O)CCCCOC.

What is the InChIKey of N-[1-[[1-[[1-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]-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 VESOUXUKQIVYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H187N15O32/c1-132-50-22-12-33-86(117)107-45-55-138-60-65-143-76-96(127)102-40-18-8-29-82(70-92(123)101-39-17-7-28-81(74-116)75-137-6)113-94(125)72-84(31-10-20-42-104-98(129)78-145-67-62-140-57-47-109-88(119)35-14-24-52-134-3)115-95(126)73-85(32-11-21-43-105-99(130)79-146-68-63-141-58-48-110-89(120)36-15-25-53-135-4)114-93(124)71-83(30-9-19-41-103-97(128)77-144-66-61-139-56-46-108-87(118)34-13-23-51-133-2)112-91(122)38-27-44-106-100(131)80-147-69-64-142-59-49-111-90(121)37-16-26-54-136-5/h81-85,116H,7-80H2,1-6H3,(H,101,123)(H,102,127)(H,103,128)(H,104,129)(H,105,130)(H,106,131)(H,107,117)(H,108,118)(H,109,119)(H,110,120)(H,111,121)(H,112,122)(H,113,125)(H,114,124)(H,115,126).

What are the key properties of N-[1-[[1-[[1-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]butanoylamino]heptanamide?

N-[1-[[1-[[1-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]-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 2111.67 g/mol, XLogP of 0.90, 109 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[[1-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]-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 170415781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).