4-[3-[2-[2-[2-[2-[3-[6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxo-N-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide

C52H81N6O15PS — CID 166806788

About 4-[3-[2-[2-[2-[2-[3-[6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxo-N-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide

4-[3-[2-[2-[2-[2-[3-[6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxo-N-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide (PubChem CID 166806788) has the molecular formula C52H81N6O15PS and a molecular weight of 1093.29 g/mol. Its IUPAC name is 4-[3-[2-[2-[2-[2-[3-[6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxo-N-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide.

Molecular Properties

• Compound Name: 4-[3-[2-[2-[2-[2-[3-[6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxo-N-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide
• PubChem CID: 166806788
• Molecular Formula: C52H81N6O15PS
• Molecular Weight: 1093.29 g/mol
• Exact Mass: 1092.52
• IUPAC Name: 4-[3-[2-[2-[2-[2-[3-[6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxo-N-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide
• SMILES: CCC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2CCOCCOCCOCCOCCC(=O)NCCCCCCOP(O)(=S)OC(C)C)-c2ccccc21
• InChI: InChI=1S/C52H81N6O15PS/c1-4-44(59)19-25-64-29-33-68-37-39-70-35-31-66-27-22-54-48(60)17-18-50(62)57-41-43-13-7-8-14-45(43)52-51(46-15-9-10-16-47(46)57)55-56-58(52)23-28-67-32-36-71-40-38-69-34-30-65-26-20-49(61)53-21-11-5-6-12-24-72-74(63,75)73-42(2)3/h7-10,13-16,42H,4-6,11-12,17-41H2,1-3H3,(H,53,61)(H,54,60)(H,63,75)
• InChIKey: SBMUYDSUFBCXEW-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 238.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 44
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.29
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-[2-[2-[3-[6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxo-N-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide?

The IUPAC name of 4-[3-[2-[2-[2-[2-[3-[6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxo-N-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide (CID 166806788) is 4-[3-[2-[2-[2-[2-[3-[6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxo-N-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide.

What is the SMILES notation for 4-[3-[2-[2-[2-[2-[3-[6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxo-N-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide?

The canonical SMILES for 4-[3-[2-[2-[2-[2-[3-[6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxo-N-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide is CCC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2CCOCCOCCOCCOCCC(=O)NCCCCCCOP(O)(=S)OC(C)C)-c2ccccc21.

What is the InChIKey of 4-[3-[2-[2-[2-[2-[3-[6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxo-N-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide?

The InChIKey is SBMUYDSUFBCXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H81N6O15PS/c1-4-44(59)19-25-64-29-33-68-37-39-70-35-31-66-27-22-54-48(60)17-18-50(62)57-41-43-13-7-8-14-45(43)52-51(46-15-9-10-16-47(46)57)55-56-58(52)23-28-67-32-36-71-40-38-69-34-30-65-26-20-49(61)53-21-11-5-6-12-24-72-74(63,75)73-42(2)3/h7-10,13-16,42H,4-6,11-12,17-41H2,1-3H3,(H,53,61)(H,54,60)(H,63,75).

What are the key properties of 4-[3-[2-[2-[2-[2-[3-[6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxo-N-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide?

4-[3-[2-[2-[2-[2-[3-[6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxo-N-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide has a molecular weight of 1093.29 g/mol, XLogP of 5.58, 44 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[2-[2-[2-[3-[6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxo-N-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide is sourced from PubChem (CID 166806788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).