4-[[4-[hydroxy(propan-2-yl)phosphinothioyl]oxybicyclo[2.2.2]octane-1-carbonyl]amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide

C43H69N4O12PS — CID 164802041

About 4-[[4-[hydroxy(propan-2-yl)phosphinothioyl]oxybicyclo[2.2.2]octane-1-carbonyl]amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide

4-[[4-[hydroxy(propan-2-yl)phosphinothioyl]oxybicyclo[2.2.2]octane-1-carbonyl]amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide (PubChem CID 164802041) has the molecular formula C43H69N4O12PS and a molecular weight of 897.08 g/mol. Its IUPAC name is 4-[[4-[hydroxy(propan-2-yl)phosphinothioyl]oxybicyclo[2.2.2]octane-1-carbonyl]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-[hydroxy(propan-2-yl)phosphinothioyl]oxybicyclo[2.2.2]octane-1-carbonyl]amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
• PubChem CID: 164802041
• Molecular Formula: C43H69N4O12PS
• Molecular Weight: 897.08 g/mol
• Exact Mass: 896.44
• IUPAC Name: 4-[[4-[hydroxy(propan-2-yl)phosphinothioyl]oxybicyclo[2.2.2]octane-1-carbonyl]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)C12CCC(OP(O)(=S)C(C)C)(CC1)CC2
• InChI: InChI=1S/C43H69N4O12PS/c1-6-24-53-30-33-56-27-21-44-37(48)9-12-42(13-10-38(49)45-22-28-57-34-31-54-25-7-2,14-11-39(50)46-23-29-58-35-32-55-26-8-3)47-40(51)41-15-18-43(19-16-41,20-17-41)59-60(52,61)36(4)5/h1-3,36H,9-35H2,4-5H3,(H,44,48)(H,45,49)(H,46,50)(H,47,51)(H,52,61)
• InChIKey: TZAUWGISVOAETF-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 201.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 35
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.08
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	5
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[hydroxy(propan-2-yl)phosphinothioyl]oxybicyclo[2.2.2]octane-1-carbonyl]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-[hydroxy(propan-2-yl)phosphinothioyl]oxybicyclo[2.2.2]octane-1-carbonyl]amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide (CID 164802041) is 4-[[4-[hydroxy(propan-2-yl)phosphinothioyl]oxybicyclo[2.2.2]octane-1-carbonyl]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-[hydroxy(propan-2-yl)phosphinothioyl]oxybicyclo[2.2.2]octane-1-carbonyl]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-[hydroxy(propan-2-yl)phosphinothioyl]oxybicyclo[2.2.2]octane-1-carbonyl]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)C12CCC(OP(O)(=S)C(C)C)(CC1)CC2.

What is the InChIKey of 4-[[4-[hydroxy(propan-2-yl)phosphinothioyl]oxybicyclo[2.2.2]octane-1-carbonyl]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 TZAUWGISVOAETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H69N4O12PS/c1-6-24-53-30-33-56-27-21-44-37(48)9-12-42(13-10-38(49)45-22-28-57-34-31-54-25-7-2,14-11-39(50)46-23-29-58-35-32-55-26-8-3)47-40(51)41-15-18-43(19-16-41,20-17-41)59-60(52,61)36(4)5/h1-3,36H,9-35H2,4-5H3,(H,44,48)(H,45,49)(H,46,50)(H,47,51)(H,52,61).

What are the key properties of 4-[[4-[hydroxy(propan-2-yl)phosphinothioyl]oxybicyclo[2.2.2]octane-1-carbonyl]amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?

4-[[4-[hydroxy(propan-2-yl)phosphinothioyl]oxybicyclo[2.2.2]octane-1-carbonyl]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 897.08 g/mol, XLogP of 2.35, 35 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[hydroxy(propan-2-yl)phosphinothioyl]oxybicyclo[2.2.2]octane-1-carbonyl]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 164802041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).