4-[[4-[4-[hydroxy(sulfanyl)phosphinothioyl]oxyphenyl]benzoyl]amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide

C44H59N4O12PS2 — CID 167145583

About 4-[[4-[4-[hydroxy(sulfanyl)phosphinothioyl]oxyphenyl]benzoyl]amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide

4-[[4-[4-[hydroxy(sulfanyl)phosphinothioyl]oxyphenyl]benzoyl]amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide (PubChem CID 167145583) has the molecular formula C44H59N4O12PS2 and a molecular weight of 931.08 g/mol. Its IUPAC name is 4-[[4-[4-[hydroxy(sulfanyl)phosphinothioyl]oxyphenyl]benzoyl]amino]-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-[[4-[4-[hydroxy(sulfanyl)phosphinothioyl]oxyphenyl]benzoyl]amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
• PubChem CID: 167145583
• Molecular Formula: C44H59N4O12PS2
• Molecular Weight: 931.08 g/mol
• Exact Mass: 930.33
• IUPAC Name: 4-[[4-[4-[hydroxy(sulfanyl)phosphinothioyl]oxyphenyl]benzoyl]amino]-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)c1ccc(-c2ccc(OP(O)(=S)S)cc2)cc1
• InChI: InChI=1S/C44H59N4O12PS2/c1-4-24-54-30-33-57-27-21-45-40(49)15-18-44(19-16-41(50)46-22-28-58-34-31-55-25-5-2,20-17-42(51)47-23-29-59-35-32-56-26-6-3)48-43(52)38-9-7-36(8-10-38)37-11-13-39(14-12-37)60-61(53,62)63/h1-3,7-14H,15-35H2,(H,45,49)(H,46,50)(H,47,51)(H,48,52)(H2,53,62,63)
• InChIKey: HSVIYZCOFDWQDD-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 201.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 35
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.08
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[hydroxy(sulfanyl)phosphinothioyl]oxyphenyl]benzoyl]amino]-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-[[4-[4-[hydroxy(sulfanyl)phosphinothioyl]oxyphenyl]benzoyl]amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide (CID 167145583) is 4-[[4-[4-[hydroxy(sulfanyl)phosphinothioyl]oxyphenyl]benzoyl]amino]-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-[[4-[4-[hydroxy(sulfanyl)phosphinothioyl]oxyphenyl]benzoyl]amino]-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-[[4-[4-[hydroxy(sulfanyl)phosphinothioyl]oxyphenyl]benzoyl]amino]-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)c1ccc(-c2ccc(OP(O)(=S)S)cc2)cc1.

What is the InChIKey of 4-[[4-[4-[hydroxy(sulfanyl)phosphinothioyl]oxyphenyl]benzoyl]amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?

The InChIKey is HSVIYZCOFDWQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H59N4O12PS2/c1-4-24-54-30-33-57-27-21-45-40(49)15-18-44(19-16-41(50)46-22-28-58-34-31-55-25-5-2,20-17-42(51)47-23-29-59-35-32-56-26-6-3)48-43(52)38-9-7-36(8-10-38)37-11-13-39(14-12-37)60-61(53,62)63/h1-3,7-14H,15-35H2,(H,45,49)(H,46,50)(H,47,51)(H,48,52)(H2,53,62,63).

What are the key properties of 4-[[4-[4-[hydroxy(sulfanyl)phosphinothioyl]oxyphenyl]benzoyl]amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?

4-[[4-[4-[hydroxy(sulfanyl)phosphinothioyl]oxyphenyl]benzoyl]amino]-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 931.08 g/mol, XLogP of 3.04, 35 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[hydroxy(sulfanyl)phosphinothioyl]oxyphenyl]benzoyl]amino]-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 167145583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).