3-[2-(2-acetamidoethoxy)ethoxy]-N-[(5S)-5-[[2-[2-[[5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]amino]-2-oxoethoxy]acetyl]amino]-6-oxohexyl]propanamide

C36H68N8O10 — CID 91545548

About 3-[2-(2-acetamidoethoxy)ethoxy]-N-[(5S)-5-[[2-[2-[[5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]amino]-2-oxoethoxy]acetyl]amino]-6-oxohexyl]propanamide

3-[2-(2-acetamidoethoxy)ethoxy]-N-[(5S)-5-[[2-[2-[[5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]amino]-2-oxoethoxy]acetyl]amino]-6-oxohexyl]propanamide (PubChem CID 91545548) has the molecular formula C36H68N8O10 and a molecular weight of 772.99 g/mol. Its IUPAC name is 3-[2-(2-acetamidoethoxy)ethoxy]-N-[(5S)-5-[[2-[2-[[5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]amino]-2-oxoethoxy]acetyl]amino]-6-oxohexyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-(2-acetamidoethoxy)ethoxy]-N-[(5S)-5-[[2-[2-[[5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]amino]-2-oxoethoxy]acetyl]amino]-6-oxohexyl]propanamide
• PubChem CID: 91545548
• Molecular Formula: C36H68N8O10
• Molecular Weight: 772.99 g/mol
• Exact Mass: 772.51
• IUPAC Name: 3-[2-(2-acetamidoethoxy)ethoxy]-N-[(5S)-5-[[2-[2-[[5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]amino]-2-oxoethoxy]acetyl]amino]-6-oxohexyl]propanamide
• SMILES: CC(=O)NCCOCCOCCC(=O)NCCCC[C@@H](C=O)NC(=O)COCC(=O)NCCC(CCNC(C)(C)/C(C)=N/O)CCNC(C)(C)/C(C)=N/O
• InChI: InChI=1S/C36H68N8O10/c1-27(43-50)35(4,5)40-17-12-30(13-18-41-36(6,7)28(2)44-51)11-16-39-33(48)25-54-26-34(49)42-31(24-45)10-8-9-15-38-32(47)14-20-52-22-23-53-21-19-37-29(3)46/h24,30-31,40-41,50-51H,8-23,25-26H2,1-7H3,(H,37,46)(H,38,47)(H,39,48)(H,42,49)/b43-27+,44-28+/t31-/m0/s1
• InChIKey: POQNTPXACRJNPS-RMKWQKRFSA-N
• XLogP: 0.87
• TPSA: 250.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.99
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-acetamidoethoxy)ethoxy]-N-[(5S)-5-[[2-[2-[[5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]amino]-2-oxoethoxy]acetyl]amino]-6-oxohexyl]propanamide?

The IUPAC name of 3-[2-(2-acetamidoethoxy)ethoxy]-N-[(5S)-5-[[2-[2-[[5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]amino]-2-oxoethoxy]acetyl]amino]-6-oxohexyl]propanamide (CID 91545548) is 3-[2-(2-acetamidoethoxy)ethoxy]-N-[(5S)-5-[[2-[2-[[5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]amino]-2-oxoethoxy]acetyl]amino]-6-oxohexyl]propanamide.

What is the SMILES notation for 3-[2-(2-acetamidoethoxy)ethoxy]-N-[(5S)-5-[[2-[2-[[5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]amino]-2-oxoethoxy]acetyl]amino]-6-oxohexyl]propanamide?

The canonical SMILES for 3-[2-(2-acetamidoethoxy)ethoxy]-N-[(5S)-5-[[2-[2-[[5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]amino]-2-oxoethoxy]acetyl]amino]-6-oxohexyl]propanamide is CC(=O)NCCOCCOCCC(=O)NCCCC[C@@H](C=O)NC(=O)COCC(=O)NCCC(CCNC(C)(C)/C(C)=N/O)CCNC(C)(C)/C(C)=N/O.

What is the InChIKey of 3-[2-(2-acetamidoethoxy)ethoxy]-N-[(5S)-5-[[2-[2-[[5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]amino]-2-oxoethoxy]acetyl]amino]-6-oxohexyl]propanamide?

The InChIKey is POQNTPXACRJNPS-RMKWQKRFSA-N. The full InChI is InChI=1S/C36H68N8O10/c1-27(43-50)35(4,5)40-17-12-30(13-18-41-36(6,7)28(2)44-51)11-16-39-33(48)25-54-26-34(49)42-31(24-45)10-8-9-15-38-32(47)14-20-52-22-23-53-21-19-37-29(3)46/h24,30-31,40-41,50-51H,8-23,25-26H2,1-7H3,(H,37,46)(H,38,47)(H,39,48)(H,42,49)/b43-27+,44-28+/t31-/m0/s1.

What are the key properties of 3-[2-(2-acetamidoethoxy)ethoxy]-N-[(5S)-5-[[2-[2-[[5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]amino]-2-oxoethoxy]acetyl]amino]-6-oxohexyl]propanamide?

3-[2-(2-acetamidoethoxy)ethoxy]-N-[(5S)-5-[[2-[2-[[5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]amino]-2-oxoethoxy]acetyl]amino]-6-oxohexyl]propanamide has a molecular weight of 772.99 g/mol, XLogP of 0.87, 33 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-acetamidoethoxy)ethoxy]-N-[(5S)-5-[[2-[2-[[5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]amino]-2-oxoethoxy]acetyl]amino]-6-oxohexyl]propanamide is sourced from PubChem (CID 91545548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).