2-ethylbutyl 9-[3-[2-[4-[2-[4-[bis(2-hydroxy-6-oxo-6-pentan-3-yloxyhexyl)amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]propyl-[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]amino]-8-hydroxynonanoate

C67H128N4O14S2 — CID 170189688

About 2-ethylbutyl 9-[3-[2-[4-[2-[4-[bis(2-hydroxy-6-oxo-6-pentan-3-yloxyhexyl)amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]propyl-[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]amino]-8-hydroxynonanoate

2-ethylbutyl 9-[3-[2-[4-[2-[4-[bis(2-hydroxy-6-oxo-6-pentan-3-yloxyhexyl)amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]propyl-[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]amino]-8-hydroxynonanoate (PubChem CID 170189688) has the molecular formula C67H128N4O14S2 and a molecular weight of 1277.91 g/mol. Its IUPAC name is 2-ethylbutyl 9-[3-[2-[4-[2-[4-[bis(2-hydroxy-6-oxo-6-pentan-3-yloxyhexyl)amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]propyl-[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]amino]-8-hydroxynonanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl 9-[3-[2-[4-[2-[4-[bis(2-hydroxy-6-oxo-6-pentan-3-yloxyhexyl)amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]propyl-[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]amino]-8-hydroxynonanoate
• PubChem CID: 170189688
• Molecular Formula: C67H128N4O14S2
• Molecular Weight: 1277.91 g/mol
• Exact Mass: 1276.89
• IUPAC Name: 2-ethylbutyl 9-[3-[2-[4-[2-[4-[bis(2-hydroxy-6-oxo-6-pentan-3-yloxyhexyl)amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]propyl-[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]amino]-8-hydroxynonanoate
• SMILES: CCC(CC)COC(=O)CCCCCCC(O)CN(CCCSSCCN1CCN(CCOC(=O)CCCN(CC(O)CCCC(=O)OC(CC)CC)CC(O)CCCC(=O)OC(CC)CC)CC1)CC(O)CCCCCCC(=O)OCC(CC)CC
• InChI: InChI=1S/C67H128N4O14S2/c1-9-55(10-2)53-82-64(77)33-23-19-17-21-29-57(72)49-71(50-58(73)30-22-18-20-24-34-65(78)83-54-56(11-3)12-4)39-28-47-86-87-48-45-69-42-40-68(41-43-69)44-46-81-63(76)37-27-38-70(51-59(74)31-25-35-66(79)84-61(13-5)14-6)52-60(75)32-26-36-67(80)85-62(15-7)16-8/h55-62,72-75H,9-54H2,1-8H3
• InChIKey: DSRJFNQEXYGALH-UHFFFAOYSA-N
• XLogP: 11.19
• TPSA: 225.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 59
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1277.91
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl 9-[3-[2-[4-[2-[4-[bis(2-hydroxy-6-oxo-6-pentan-3-yloxyhexyl)amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]propyl-[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]amino]-8-hydroxynonanoate?

The IUPAC name of 2-ethylbutyl 9-[3-[2-[4-[2-[4-[bis(2-hydroxy-6-oxo-6-pentan-3-yloxyhexyl)amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]propyl-[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]amino]-8-hydroxynonanoate (CID 170189688) is 2-ethylbutyl 9-[3-[2-[4-[2-[4-[bis(2-hydroxy-6-oxo-6-pentan-3-yloxyhexyl)amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]propyl-[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]amino]-8-hydroxynonanoate.

What is the SMILES notation for 2-ethylbutyl 9-[3-[2-[4-[2-[4-[bis(2-hydroxy-6-oxo-6-pentan-3-yloxyhexyl)amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]propyl-[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]amino]-8-hydroxynonanoate?

The canonical SMILES for 2-ethylbutyl 9-[3-[2-[4-[2-[4-[bis(2-hydroxy-6-oxo-6-pentan-3-yloxyhexyl)amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]propyl-[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]amino]-8-hydroxynonanoate is CCC(CC)COC(=O)CCCCCCC(O)CN(CCCSSCCN1CCN(CCOC(=O)CCCN(CC(O)CCCC(=O)OC(CC)CC)CC(O)CCCC(=O)OC(CC)CC)CC1)CC(O)CCCCCCC(=O)OCC(CC)CC.

What is the InChIKey of 2-ethylbutyl 9-[3-[2-[4-[2-[4-[bis(2-hydroxy-6-oxo-6-pentan-3-yloxyhexyl)amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]propyl-[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]amino]-8-hydroxynonanoate?

The InChIKey is DSRJFNQEXYGALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H128N4O14S2/c1-9-55(10-2)53-82-64(77)33-23-19-17-21-29-57(72)49-71(50-58(73)30-22-18-20-24-34-65(78)83-54-56(11-3)12-4)39-28-47-86-87-48-45-69-42-40-68(41-43-69)44-46-81-63(76)37-27-38-70(51-59(74)31-25-35-66(79)84-61(13-5)14-6)52-60(75)32-26-36-67(80)85-62(15-7)16-8/h55-62,72-75H,9-54H2,1-8H3.

What are the key properties of 2-ethylbutyl 9-[3-[2-[4-[2-[4-[bis(2-hydroxy-6-oxo-6-pentan-3-yloxyhexyl)amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]propyl-[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]amino]-8-hydroxynonanoate?

2-ethylbutyl 9-[3-[2-[4-[2-[4-[bis(2-hydroxy-6-oxo-6-pentan-3-yloxyhexyl)amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]propyl-[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]amino]-8-hydroxynonanoate has a molecular weight of 1277.91 g/mol, XLogP of 11.19, 59 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl 9-[3-[2-[4-[2-[4-[bis(2-hydroxy-6-oxo-6-pentan-3-yloxyhexyl)amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]propyl-[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]amino]-8-hydroxynonanoate is sourced from PubChem (CID 170189688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).