3-[3-[6-[ethoxy(oxido)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-[3-[3-[2-[2-[2-[2-[2-[2-[4-[(7-hydroxy-4-oxo-2-phenylchromen-8-yl)oxymethyl]triazol-1-yl]ethoxy]ethoxy]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]-3-oxopropyl]propanamide

C63H75N9O16PS2- — CID 176755064

About 3-[3-[6-[ethoxy(oxido)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-[3-[3-[2-[2-[2-[2-[2-[2-[4-[(7-hydroxy-4-oxo-2-phenylchromen-8-yl)oxymethyl]triazol-1-yl]ethoxy]ethoxy]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]-3-oxopropyl]propanamide

3-[3-[6-[ethoxy(oxido)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-[3-[3-[2-[2-[2-[2-[2-[2-[4-[(7-hydroxy-4-oxo-2-phenylchromen-8-yl)oxymethyl]triazol-1-yl]ethoxy]ethoxy]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]-3-oxopropyl]propanamide (PubChem CID 176755064) has the molecular formula C63H75N9O16PS2- and a molecular weight of 1309.45 g/mol. Its IUPAC name is 3-[3-[6-[ethoxy(oxido)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-[3-[3-[2-[2-[2-[2-[2-[2-[4-[(7-hydroxy-4-oxo-2-phenylchromen-8-yl)oxymethyl]triazol-1-yl]ethoxy]ethoxy]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]-3-oxopropyl]propanamide.

Molecular Properties

• Compound Name: 3-[3-[6-[ethoxy(oxido)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-[3-[3-[2-[2-[2-[2-[2-[2-[4-[(7-hydroxy-4-oxo-2-phenylchromen-8-yl)oxymethyl]triazol-1-yl]ethoxy]ethoxy]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]-3-oxopropyl]propanamide
• PubChem CID: 176755064
• Molecular Formula: C63H75N9O16PS2-
• Molecular Weight: 1309.45 g/mol
• Exact Mass: 1308.45
• IUPAC Name: 3-[3-[6-[ethoxy(oxido)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-[3-[3-[2-[2-[2-[2-[2-[2-[4-[(7-hydroxy-4-oxo-2-phenylchromen-8-yl)oxymethyl]triazol-1-yl]ethoxy]ethoxy]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]-3-oxopropyl]propanamide
• SMILES: CCOP([O-])(=S)OCCCCCCSC1CC(=O)N(CCC(=O)NCCC(=O)N2Cc3ccccc3-c3c(nnn3CCOCCOCCOCCOCCOCCn3cc(COc4c(O)ccc5c(=O)cc(-c6ccccc6)oc45)nn3)-c3ccccc32)C1=O
• InChI: InChI=1S/C63H76N9O16PS2/c1-2-86-89(79,90)87-28-12-3-4-13-39-91-55-41-58(77)70(63(55)78)25-23-56(75)64-24-22-57(76)71-42-46-16-8-9-17-48(46)60-59(49-18-10-11-19-51(49)71)66-68-72(60)27-30-81-32-34-83-36-38-84-37-35-82-33-31-80-29-26-69-43-47(65-67-69)44-85-62-52(73)21-20-50-53(74)40-54(88-61(50)62)45-14-6-5-7-15-45/h5-11,14-21,40,43,55,73H,2-4,12-13,22-39,41-42,44H2,1H3,(H,64,75)(H,79,90)/p-1
• InChIKey: OBRFIPHTRUTGEM-UHFFFAOYSA-M
• XLogP: 6.85
• TPSA: 295.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 39
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1309.45
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-[ethoxy(oxido)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-[3-[3-[2-[2-[2-[2-[2-[2-[4-[(7-hydroxy-4-oxo-2-phenylchromen-8-yl)oxymethyl]triazol-1-yl]ethoxy]ethoxy]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]-3-oxopropyl]propanamide?

The IUPAC name of 3-[3-[6-[ethoxy(oxido)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-[3-[3-[2-[2-[2-[2-[2-[2-[4-[(7-hydroxy-4-oxo-2-phenylchromen-8-yl)oxymethyl]triazol-1-yl]ethoxy]ethoxy]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]-3-oxopropyl]propanamide (CID 176755064) is 3-[3-[6-[ethoxy(oxido)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-[3-[3-[2-[2-[2-[2-[2-[2-[4-[(7-hydroxy-4-oxo-2-phenylchromen-8-yl)oxymethyl]triazol-1-yl]ethoxy]ethoxy]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]-3-oxopropyl]propanamide.

What is the SMILES notation for 3-[3-[6-[ethoxy(oxido)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-[3-[3-[2-[2-[2-[2-[2-[2-[4-[(7-hydroxy-4-oxo-2-phenylchromen-8-yl)oxymethyl]triazol-1-yl]ethoxy]ethoxy]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]-3-oxopropyl]propanamide?

The canonical SMILES for 3-[3-[6-[ethoxy(oxido)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-[3-[3-[2-[2-[2-[2-[2-[2-[4-[(7-hydroxy-4-oxo-2-phenylchromen-8-yl)oxymethyl]triazol-1-yl]ethoxy]ethoxy]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]-3-oxopropyl]propanamide is CCOP([O-])(=S)OCCCCCCSC1CC(=O)N(CCC(=O)NCCC(=O)N2Cc3ccccc3-c3c(nnn3CCOCCOCCOCCOCCOCCn3cc(COc4c(O)ccc5c(=O)cc(-c6ccccc6)oc45)nn3)-c3ccccc32)C1=O.

What is the InChIKey of 3-[3-[6-[ethoxy(oxido)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-[3-[3-[2-[2-[2-[2-[2-[2-[4-[(7-hydroxy-4-oxo-2-phenylchromen-8-yl)oxymethyl]triazol-1-yl]ethoxy]ethoxy]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]-3-oxopropyl]propanamide?

The InChIKey is OBRFIPHTRUTGEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C63H76N9O16PS2/c1-2-86-89(79,90)87-28-12-3-4-13-39-91-55-41-58(77)70(63(55)78)25-23-56(75)64-24-22-57(76)71-42-46-16-8-9-17-48(46)60-59(49-18-10-11-19-51(49)71)66-68-72(60)27-30-81-32-34-83-36-38-84-37-35-82-33-31-80-29-26-69-43-47(65-67-69)44-85-62-52(73)21-20-50-53(74)40-54(88-61(50)62)45-14-6-5-7-15-45/h5-11,14-21,40,43,55,73H,2-4,12-13,22-39,41-42,44H2,1H3,(H,64,75)(H,79,90)/p-1.

What are the key properties of 3-[3-[6-[ethoxy(oxido)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-[3-[3-[2-[2-[2-[2-[2-[2-[4-[(7-hydroxy-4-oxo-2-phenylchromen-8-yl)oxymethyl]triazol-1-yl]ethoxy]ethoxy]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]-3-oxopropyl]propanamide?

3-[3-[6-[ethoxy(oxido)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-[3-[3-[2-[2-[2-[2-[2-[2-[4-[(7-hydroxy-4-oxo-2-phenylchromen-8-yl)oxymethyl]triazol-1-yl]ethoxy]ethoxy]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]-3-oxopropyl]propanamide has a molecular weight of 1309.45 g/mol, XLogP of 6.85, 39 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[6-[ethoxy(oxido)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-[3-[3-[2-[2-[2-[2-[2-[2-[4-[(7-hydroxy-4-oxo-2-phenylchromen-8-yl)oxymethyl]triazol-1-yl]ethoxy]ethoxy]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]-3-oxopropyl]propanamide is sourced from PubChem (CID 176755064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).