4-[5-[tert-butyl(methylsulfanyl)phosphoryl]oxypentanoylamino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide

C41H69N4O12PS — CID 155330901

About 4-[5-[tert-butyl(methylsulfanyl)phosphoryl]oxypentanoylamino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide

4-[5-[tert-butyl(methylsulfanyl)phosphoryl]oxypentanoylamino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide (PubChem CID 155330901) has the molecular formula C41H69N4O12PS and a molecular weight of 873.06 g/mol. Its IUPAC name is 4-[5-[tert-butyl(methylsulfanyl)phosphoryl]oxypentanoylamino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide.

Molecular Properties

• Compound Name: 4-[5-[tert-butyl(methylsulfanyl)phosphoryl]oxypentanoylamino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
• PubChem CID: 155330901
• Molecular Formula: C41H69N4O12PS
• Molecular Weight: 873.06 g/mol
• Exact Mass: 872.44
• IUPAC Name: 4-[5-[tert-butyl(methylsulfanyl)phosphoryl]oxypentanoylamino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
• SMILES: C#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC(=O)CCCCOP(=O)(SC)C(C)(C)C
• InChI: InChI=1S/C41H69N4O12PS/c1-8-23-51-30-33-54-27-20-42-36(46)14-17-41(18-15-37(47)43-21-28-55-34-31-52-24-9-2,19-16-38(48)44-22-29-56-35-32-53-25-10-3)45-39(49)13-11-12-26-57-58(50,59-7)40(4,5)6/h1-3H,11-35H2,4-7H3,(H,42,46)(H,43,47)(H,44,48)(H,45,49)
• InChIKey: JFWYQMZKIUXSDO-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 198.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 38
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.06
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[tert-butyl(methylsulfanyl)phosphoryl]oxypentanoylamino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?

The IUPAC name of 4-[5-[tert-butyl(methylsulfanyl)phosphoryl]oxypentanoylamino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide (CID 155330901) is 4-[5-[tert-butyl(methylsulfanyl)phosphoryl]oxypentanoylamino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide.

What is the SMILES notation for 4-[5-[tert-butyl(methylsulfanyl)phosphoryl]oxypentanoylamino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?

The canonical SMILES for 4-[5-[tert-butyl(methylsulfanyl)phosphoryl]oxypentanoylamino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide is C#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC(=O)CCCCOP(=O)(SC)C(C)(C)C.

What is the InChIKey of 4-[5-[tert-butyl(methylsulfanyl)phosphoryl]oxypentanoylamino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?

The InChIKey is JFWYQMZKIUXSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H69N4O12PS/c1-8-23-51-30-33-54-27-20-42-36(46)14-17-41(18-15-37(47)43-21-28-55-34-31-52-24-9-2,19-16-38(48)44-22-29-56-35-32-53-25-10-3)45-39(49)13-11-12-26-57-58(50,59-7)40(4,5)6/h1-3H,11-35H2,4-7H3,(H,42,46)(H,43,47)(H,44,48)(H,45,49).

What are the key properties of 4-[5-[tert-butyl(methylsulfanyl)phosphoryl]oxypentanoylamino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?

4-[5-[tert-butyl(methylsulfanyl)phosphoryl]oxypentanoylamino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide has a molecular weight of 873.06 g/mol, XLogP of 3.07, 38 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[tert-butyl(methylsulfanyl)phosphoryl]oxypentanoylamino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide is sourced from PubChem (CID 155330901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).