3-methylbutyl 7-[[4-[2-[4-[2-(disulfanyl)ethyl]piperazin-1-yl]ethoxy]-4-oxobutyl]-[2-hydroxy-7-(3-methylbutoxy)-7-oxoheptyl]amino]-6-hydroxyheptanoate

C36H69N3O8S2 — CID 170298842

About 3-methylbutyl 7-[[4-[2-[4-[2-(disulfanyl)ethyl]piperazin-1-yl]ethoxy]-4-oxobutyl]-[2-hydroxy-7-(3-methylbutoxy)-7-oxoheptyl]amino]-6-hydroxyheptanoate

3-methylbutyl 7-[[4-[2-[4-[2-(disulfanyl)ethyl]piperazin-1-yl]ethoxy]-4-oxobutyl]-[2-hydroxy-7-(3-methylbutoxy)-7-oxoheptyl]amino]-6-hydroxyheptanoate (PubChem CID 170298842) has the molecular formula C36H69N3O8S2 and a molecular weight of 736.09 g/mol. Its IUPAC name is 3-methylbutyl 7-[[4-[2-[4-[2-(disulfanyl)ethyl]piperazin-1-yl]ethoxy]-4-oxobutyl]-[2-hydroxy-7-(3-methylbutoxy)-7-oxoheptyl]amino]-6-hydroxyheptanoate.

Molecular Properties

• Compound Name: 3-methylbutyl 7-[[4-[2-[4-[2-(disulfanyl)ethyl]piperazin-1-yl]ethoxy]-4-oxobutyl]-[2-hydroxy-7-(3-methylbutoxy)-7-oxoheptyl]amino]-6-hydroxyheptanoate
• PubChem CID: 170298842
• Molecular Formula: C36H69N3O8S2
• Molecular Weight: 736.09 g/mol
• Exact Mass: 735.45
• IUPAC Name: 3-methylbutyl 7-[[4-[2-[4-[2-(disulfanyl)ethyl]piperazin-1-yl]ethoxy]-4-oxobutyl]-[2-hydroxy-7-(3-methylbutoxy)-7-oxoheptyl]amino]-6-hydroxyheptanoate
• SMILES: CC(C)CCOC(=O)CCCCC(O)CN(CCCC(=O)OCCN1CCN(CCSS)CC1)CC(O)CCCCC(=O)OCCC(C)C
• InChI: InChI=1S/C36H69N3O8S2/c1-30(2)15-24-45-34(42)12-7-5-10-32(40)28-39(29-33(41)11-6-8-13-35(43)46-25-16-31(3)4)17-9-14-36(44)47-26-22-37-18-20-38(21-19-37)23-27-49-48/h30-33,40-41,48H,5-29H2,1-4H3
• InChIKey: IEZYQOJQVVOHHA-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 129.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.09
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 7-[[4-[2-[4-[2-(disulfanyl)ethyl]piperazin-1-yl]ethoxy]-4-oxobutyl]-[2-hydroxy-7-(3-methylbutoxy)-7-oxoheptyl]amino]-6-hydroxyheptanoate?

The IUPAC name of 3-methylbutyl 7-[[4-[2-[4-[2-(disulfanyl)ethyl]piperazin-1-yl]ethoxy]-4-oxobutyl]-[2-hydroxy-7-(3-methylbutoxy)-7-oxoheptyl]amino]-6-hydroxyheptanoate (CID 170298842) is 3-methylbutyl 7-[[4-[2-[4-[2-(disulfanyl)ethyl]piperazin-1-yl]ethoxy]-4-oxobutyl]-[2-hydroxy-7-(3-methylbutoxy)-7-oxoheptyl]amino]-6-hydroxyheptanoate.

What is the SMILES notation for 3-methylbutyl 7-[[4-[2-[4-[2-(disulfanyl)ethyl]piperazin-1-yl]ethoxy]-4-oxobutyl]-[2-hydroxy-7-(3-methylbutoxy)-7-oxoheptyl]amino]-6-hydroxyheptanoate?

The canonical SMILES for 3-methylbutyl 7-[[4-[2-[4-[2-(disulfanyl)ethyl]piperazin-1-yl]ethoxy]-4-oxobutyl]-[2-hydroxy-7-(3-methylbutoxy)-7-oxoheptyl]amino]-6-hydroxyheptanoate is CC(C)CCOC(=O)CCCCC(O)CN(CCCC(=O)OCCN1CCN(CCSS)CC1)CC(O)CCCCC(=O)OCCC(C)C.

What is the InChIKey of 3-methylbutyl 7-[[4-[2-[4-[2-(disulfanyl)ethyl]piperazin-1-yl]ethoxy]-4-oxobutyl]-[2-hydroxy-7-(3-methylbutoxy)-7-oxoheptyl]amino]-6-hydroxyheptanoate?

The InChIKey is IEZYQOJQVVOHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H69N3O8S2/c1-30(2)15-24-45-34(42)12-7-5-10-32(40)28-39(29-33(41)11-6-8-13-35(43)46-25-16-31(3)4)17-9-14-36(44)47-26-22-37-18-20-38(21-19-37)23-27-49-48/h30-33,40-41,48H,5-29H2,1-4H3.

What are the key properties of 3-methylbutyl 7-[[4-[2-[4-[2-(disulfanyl)ethyl]piperazin-1-yl]ethoxy]-4-oxobutyl]-[2-hydroxy-7-(3-methylbutoxy)-7-oxoheptyl]amino]-6-hydroxyheptanoate?

3-methylbutyl 7-[[4-[2-[4-[2-(disulfanyl)ethyl]piperazin-1-yl]ethoxy]-4-oxobutyl]-[2-hydroxy-7-(3-methylbutoxy)-7-oxoheptyl]amino]-6-hydroxyheptanoate has a molecular weight of 736.09 g/mol, XLogP of 4.83, 30 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylbutyl 7-[[4-[2-[4-[2-(disulfanyl)ethyl]piperazin-1-yl]ethoxy]-4-oxobutyl]-[2-hydroxy-7-(3-methylbutoxy)-7-oxoheptyl]amino]-6-hydroxyheptanoate is sourced from PubChem (CID 170298842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).