4-[5-[tert-butyl(oxido)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide

C41H67N3O12PS- — CID 161346852

About 4-[5-[tert-butyl(oxido)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide

4-[5-[tert-butyl(oxido)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide (PubChem CID 161346852) has the molecular formula C41H67N3O12PS- and a molecular weight of 857.04 g/mol. Its IUPAC name is 4-[5-[tert-butyl(oxido)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide.

Molecular Properties

• Compound Name: 4-[5-[tert-butyl(oxido)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
• PubChem CID: 161346852
• Molecular Formula: C41H67N3O12PS-
• Molecular Weight: 857.04 g/mol
• Exact Mass: 856.42
• IUPAC Name: 4-[5-[tert-butyl(oxido)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
• SMILES: C#CCOCCOCCCC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC(=O)CCCCOP([O-])(=S)C(C)(C)C
• InChI: InChI=1S/C41H68N3O12PS/c1-7-23-50-30-33-53-26-12-13-36(45)15-18-41(19-16-37(46)42-21-28-54-34-31-51-24-8-2,20-17-38(47)43-22-29-55-35-32-52-25-9-3)44-39(48)14-10-11-27-56-57(49,58)40(4,5)6/h1-3H,10-35H2,4-6H3,(H,42,46)(H,43,47)(H,44,48)(H,49,58)/p-1
• InChIKey: VNKMUVRUCXBZAX-UHFFFAOYSA-M
• XLogP: 2.42
• TPSA: 192.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 38
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.04
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
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(oxido)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?

The IUPAC name of 4-[5-[tert-butyl(oxido)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide (CID 161346852) is 4-[5-[tert-butyl(oxido)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide.

What is the SMILES notation for 4-[5-[tert-butyl(oxido)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?

The canonical SMILES for 4-[5-[tert-butyl(oxido)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide is C#CCOCCOCCCC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC(=O)CCCCOP([O-])(=S)C(C)(C)C.

What is the InChIKey of 4-[5-[tert-butyl(oxido)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?

The InChIKey is VNKMUVRUCXBZAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H68N3O12PS/c1-7-23-50-30-33-53-26-12-13-36(45)15-18-41(19-16-37(46)42-21-28-54-34-31-51-24-8-2,20-17-38(47)43-22-29-55-35-32-52-25-9-3)44-39(48)14-10-11-27-56-57(49,58)40(4,5)6/h1-3H,10-35H2,4-6H3,(H,42,46)(H,43,47)(H,44,48)(H,49,58)/p-1.

What are the key properties of 4-[5-[tert-butyl(oxido)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?

4-[5-[tert-butyl(oxido)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide has a molecular weight of 857.04 g/mol, XLogP of 2.42, 38 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[tert-butyl(oxido)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide is sourced from PubChem (CID 161346852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).