N-[3-(2-hydroxy-3-phosphorosooxypropoxy)propyl]-6-oxo-6-[3-[2-[2-[2-[4-(sulfanylmethyl)phenoxy]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]hexanamide

C40H50N5O9PS — CID 166730027

About N-[3-(2-hydroxy-3-phosphorosooxypropoxy)propyl]-6-oxo-6-[3-[2-[2-[2-[4-(sulfanylmethyl)phenoxy]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]hexanamide

N-[3-(2-hydroxy-3-phosphorosooxypropoxy)propyl]-6-oxo-6-[3-[2-[2-[2-[4-(sulfanylmethyl)phenoxy]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]hexanamide (PubChem CID 166730027) has the molecular formula C40H50N5O9PS and a molecular weight of 807.91 g/mol. Its IUPAC name is N-[3-(2-hydroxy-3-phosphorosooxypropoxy)propyl]-6-oxo-6-[3-[2-[2-[2-[4-(sulfanylmethyl)phenoxy]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]hexanamide.

Molecular Properties

• Compound Name: N-[3-(2-hydroxy-3-phosphorosooxypropoxy)propyl]-6-oxo-6-[3-[2-[2-[2-[4-(sulfanylmethyl)phenoxy]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]hexanamide
• PubChem CID: 166730027
• Molecular Formula: C40H50N5O9PS
• Molecular Weight: 807.91 g/mol
• Exact Mass: 807.31
• IUPAC Name: N-[3-(2-hydroxy-3-phosphorosooxypropoxy)propyl]-6-oxo-6-[3-[2-[2-[2-[4-(sulfanylmethyl)phenoxy]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]hexanamide
• SMILES: O=POCC(O)COCCCNC(=O)CCCCC(=O)N1Cc2ccccc2-c2c(nnn2CCOCCOCCOc2ccc(CS)cc2)-c2ccccc21
• InChI: InChI=1S/C40H50N5O9PS/c46-32(28-54-55-49)27-52-20-7-18-41-37(47)12-5-6-13-38(48)44-26-31-8-1-2-9-34(31)40-39(35-10-3-4-11-36(35)44)42-43-45(40)19-21-50-22-23-51-24-25-53-33-16-14-30(29-56)15-17-33/h1-4,8-11,14-17,32,46,56H,5-7,12-13,18-29H2,(H,41,47)
• InChIKey: FRGDWZWWYYNFKF-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 163.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.91
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-hydroxy-3-phosphorosooxypropoxy)propyl]-6-oxo-6-[3-[2-[2-[2-[4-(sulfanylmethyl)phenoxy]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]hexanamide?

The IUPAC name of N-[3-(2-hydroxy-3-phosphorosooxypropoxy)propyl]-6-oxo-6-[3-[2-[2-[2-[4-(sulfanylmethyl)phenoxy]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]hexanamide (CID 166730027) is N-[3-(2-hydroxy-3-phosphorosooxypropoxy)propyl]-6-oxo-6-[3-[2-[2-[2-[4-(sulfanylmethyl)phenoxy]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]hexanamide.

What is the SMILES notation for N-[3-(2-hydroxy-3-phosphorosooxypropoxy)propyl]-6-oxo-6-[3-[2-[2-[2-[4-(sulfanylmethyl)phenoxy]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]hexanamide?

The canonical SMILES for N-[3-(2-hydroxy-3-phosphorosooxypropoxy)propyl]-6-oxo-6-[3-[2-[2-[2-[4-(sulfanylmethyl)phenoxy]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]hexanamide is O=POCC(O)COCCCNC(=O)CCCCC(=O)N1Cc2ccccc2-c2c(nnn2CCOCCOCCOc2ccc(CS)cc2)-c2ccccc21.

What is the InChIKey of N-[3-(2-hydroxy-3-phosphorosooxypropoxy)propyl]-6-oxo-6-[3-[2-[2-[2-[4-(sulfanylmethyl)phenoxy]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]hexanamide?

The InChIKey is FRGDWZWWYYNFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N5O9PS/c46-32(28-54-55-49)27-52-20-7-18-41-37(47)12-5-6-13-38(48)44-26-31-8-1-2-9-34(31)40-39(35-10-3-4-11-36(35)44)42-43-45(40)19-21-50-22-23-51-24-25-53-33-16-14-30(29-56)15-17-33/h1-4,8-11,14-17,32,46,56H,5-7,12-13,18-29H2,(H,41,47).

What are the key properties of N-[3-(2-hydroxy-3-phosphorosooxypropoxy)propyl]-6-oxo-6-[3-[2-[2-[2-[4-(sulfanylmethyl)phenoxy]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]hexanamide?

N-[3-(2-hydroxy-3-phosphorosooxypropoxy)propyl]-6-oxo-6-[3-[2-[2-[2-[4-(sulfanylmethyl)phenoxy]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]hexanamide has a molecular weight of 807.91 g/mol, XLogP of 5.67, 25 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-hydroxy-3-phosphorosooxypropoxy)propyl]-6-oxo-6-[3-[2-[2-[2-[4-(sulfanylmethyl)phenoxy]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]hexanamide is sourced from PubChem (CID 166730027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).