4-[[[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]disulfanyl]methoxy]butyl N-but-2-ynylcarbamate

C27H43N3O7S2 — CID 167289953

About 4-[[[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]disulfanyl]methoxy]butyl N-but-2-ynylcarbamate

4-[[[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]disulfanyl]methoxy]butyl N-but-2-ynylcarbamate (PubChem CID 167289953) has the molecular formula C27H43N3O7S2 and a molecular weight of 585.79 g/mol. Its IUPAC name is 4-[[[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]disulfanyl]methoxy]butyl N-but-2-ynylcarbamate.

Molecular Properties

• Compound Name: 4-[[[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]disulfanyl]methoxy]butyl N-but-2-ynylcarbamate
• PubChem CID: 167289953
• Molecular Formula: C27H43N3O7S2
• Molecular Weight: 585.79 g/mol
• Exact Mass: 585.25
• IUPAC Name: 4-[[[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]disulfanyl]methoxy]butyl N-but-2-ynylcarbamate
• SMILES: CC#CCNC(=O)OCCCCOCSSc1ccc(CC(=O)NCCOCCOCCOCCNC)cc1
• InChI: InChI=1S/C27H43N3O7S2/c1-3-4-11-30-27(32)37-15-6-5-14-36-23-38-39-25-9-7-24(8-10-25)22-26(31)29-13-17-34-19-21-35-20-18-33-16-12-28-2/h7-10,28H,5-6,11-23H2,1-2H3,(H,29,31)(H,30,32)
• InChIKey: JTMYPQAMACYQHN-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 116.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.79
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]disulfanyl]methoxy]butyl N-but-2-ynylcarbamate?

The IUPAC name of 4-[[[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]disulfanyl]methoxy]butyl N-but-2-ynylcarbamate (CID 167289953) is 4-[[[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]disulfanyl]methoxy]butyl N-but-2-ynylcarbamate.

What is the SMILES notation for 4-[[[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]disulfanyl]methoxy]butyl N-but-2-ynylcarbamate?

The canonical SMILES for 4-[[[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]disulfanyl]methoxy]butyl N-but-2-ynylcarbamate is CC#CCNC(=O)OCCCCOCSSc1ccc(CC(=O)NCCOCCOCCOCCNC)cc1.

What is the InChIKey of 4-[[[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]disulfanyl]methoxy]butyl N-but-2-ynylcarbamate?

The InChIKey is JTMYPQAMACYQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O7S2/c1-3-4-11-30-27(32)37-15-6-5-14-36-23-38-39-25-9-7-24(8-10-25)22-26(31)29-13-17-34-19-21-35-20-18-33-16-12-28-2/h7-10,28H,5-6,11-23H2,1-2H3,(H,29,31)(H,30,32).

What are the key properties of 4-[[[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]disulfanyl]methoxy]butyl N-but-2-ynylcarbamate?

4-[[[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]disulfanyl]methoxy]butyl N-but-2-ynylcarbamate has a molecular weight of 585.79 g/mol, XLogP of 2.86, 24 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]disulfanyl]methoxy]butyl N-but-2-ynylcarbamate is sourced from PubChem (CID 167289953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).