3-[3-[6-[hydroxy(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

C61H71N9O16PS2- — CID 176755075

About 3-[3-[6-[hydroxy(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-[hydroxy(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 176755075) has the molecular formula C61H71N9O16PS2- and a molecular weight of 1281.39 g/mol. Its IUPAC name is 3-[3-[6-[hydroxy(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-[hydroxy(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: 176755075
• Molecular Formula: C61H71N9O16PS2-
• Molecular Weight: 1281.39 g/mol
• Exact Mass: 1280.42
• IUPAC Name: 3-[3-[6-[hydroxy(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: O=C(CCN1C(=O)CC(SCCCCCCOP([O-])(O)=S)C1=O)NCCC(=O)N1Cc2ccccc2-c2c(nnn2CCOCCOCCOCCOCCOCCn2cc(COc3c(O)ccc4c(=O)cc(-c5ccccc5)oc34)nn2)-c2ccccc21
• InChI: InChI=1S/C61H72N9O16PS2/c71-50-19-18-48-51(72)38-52(43-12-4-3-5-13-43)86-59(48)60(50)84-42-45-41-67(65-63-45)24-27-79-29-31-81-33-35-83-36-34-82-32-30-80-28-25-70-58-46-15-7-6-14-44(46)40-69(49-17-9-8-16-47(49)57(58)64-66-70)55(74)20-22-62-54(73)21-23-68-56(75)39-53(61(68)76)89-37-11-2-1-10-26-85-87(77,78)88/h3-9,12-19,38,41,53,71H,1-2,10-11,20-37,39-40,42H2,(H,62,73)(H2,77,78,88)/p-1
• InChIKey: AHBXKEBGLUPDMN-UHFFFAOYSA-M
• XLogP: 5.80
• TPSA: 306.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 37
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1281.39
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

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-[hydroxy(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-[hydroxy(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 176755075) is 3-[3-[6-[hydroxy(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-[hydroxy(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-[hydroxy(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 O=C(CCN1C(=O)CC(SCCCCCCOP([O-])(O)=S)C1=O)NCCC(=O)N1Cc2ccccc2-c2c(nnn2CCOCCOCCOCCOCCOCCn2cc(COc3c(O)ccc4c(=O)cc(-c5ccccc5)oc34)nn2)-c2ccccc21.

What is the InChIKey of 3-[3-[6-[hydroxy(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 AHBXKEBGLUPDMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C61H72N9O16PS2/c71-50-19-18-48-51(72)38-52(43-12-4-3-5-13-43)86-59(48)60(50)84-42-45-41-67(65-63-45)24-27-79-29-31-81-33-35-83-36-34-82-32-30-80-28-25-70-58-46-15-7-6-14-44(46)40-69(49-17-9-8-16-47(49)57(58)64-66-70)55(74)20-22-62-54(73)21-23-68-56(75)39-53(61(68)76)89-37-11-2-1-10-26-85-87(77,78)88/h3-9,12-19,38,41,53,71H,1-2,10-11,20-37,39-40,42H2,(H,62,73)(H2,77,78,88)/p-1.

What are the key properties of 3-[3-[6-[hydroxy(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-[hydroxy(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 1281.39 g/mol, XLogP of 5.80, 37 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[6-[hydroxy(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 176755075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).