methyl-[6-[[6-oxo-6-[5-[2-[4-[4-(sulfanylmethyl)phenoxy]carbonylphenoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]hexanoyl]amino]hexoxy]phosphinous acid

C44H50N5O7PS — CID 166730700

About methyl-[6-[[6-oxo-6-[5-[2-[4-[4-(sulfanylmethyl)phenoxy]carbonylphenoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]hexanoyl]amino]hexoxy]phosphinous acid

methyl-[6-[[6-oxo-6-[5-[2-[4-[4-(sulfanylmethyl)phenoxy]carbonylphenoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]hexanoyl]amino]hexoxy]phosphinous acid (PubChem CID 166730700) has the molecular formula C44H50N5O7PS and a molecular weight of 823.95 g/mol. Its IUPAC name is methyl-[6-[[6-oxo-6-[5-[2-[4-[4-(sulfanylmethyl)phenoxy]carbonylphenoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]hexanoyl]amino]hexoxy]phosphinous acid.

Molecular Properties

• Compound Name: methyl-[6-[[6-oxo-6-[5-[2-[4-[4-(sulfanylmethyl)phenoxy]carbonylphenoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]hexanoyl]amino]hexoxy]phosphinous acid
• PubChem CID: 166730700
• Molecular Formula: C44H50N5O7PS
• Molecular Weight: 823.95 g/mol
• Exact Mass: 823.32
• IUPAC Name: methyl-[6-[[6-oxo-6-[5-[2-[4-[4-(sulfanylmethyl)phenoxy]carbonylphenoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]hexanoyl]amino]hexoxy]phosphinous acid
• SMILES: CP(O)OCCCCCCNC(=O)CCCCC(=O)N1Cc2ccccc2-c2nnn(CCOc3ccc(C(=O)Oc4ccc(CS)cc4)cc3)c2-c2ccccc21
• InChI: InChI=1S/C44H50N5O7PS/c1-57(53)55-28-11-3-2-10-26-45-40(50)16-8-9-17-41(51)48-30-34-12-4-5-13-37(34)42-43(38-14-6-7-15-39(38)48)49(47-46-42)27-29-54-35-24-20-33(21-25-35)44(52)56-36-22-18-32(31-58)19-23-36/h4-7,12-15,18-25,53,58H,2-3,8-11,16-17,26-31H2,1H3,(H,45,50)
• InChIKey: MWYWPAKFGMGZHA-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 145.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.95
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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 methyl-[6-[[6-oxo-6-[5-[2-[4-[4-(sulfanylmethyl)phenoxy]carbonylphenoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]hexanoyl]amino]hexoxy]phosphinous acid?

The IUPAC name of methyl-[6-[[6-oxo-6-[5-[2-[4-[4-(sulfanylmethyl)phenoxy]carbonylphenoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]hexanoyl]amino]hexoxy]phosphinous acid (CID 166730700) is methyl-[6-[[6-oxo-6-[5-[2-[4-[4-(sulfanylmethyl)phenoxy]carbonylphenoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]hexanoyl]amino]hexoxy]phosphinous acid.

What is the SMILES notation for methyl-[6-[[6-oxo-6-[5-[2-[4-[4-(sulfanylmethyl)phenoxy]carbonylphenoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]hexanoyl]amino]hexoxy]phosphinous acid?

The canonical SMILES for methyl-[6-[[6-oxo-6-[5-[2-[4-[4-(sulfanylmethyl)phenoxy]carbonylphenoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]hexanoyl]amino]hexoxy]phosphinous acid is CP(O)OCCCCCCNC(=O)CCCCC(=O)N1Cc2ccccc2-c2nnn(CCOc3ccc(C(=O)Oc4ccc(CS)cc4)cc3)c2-c2ccccc21.

What is the InChIKey of methyl-[6-[[6-oxo-6-[5-[2-[4-[4-(sulfanylmethyl)phenoxy]carbonylphenoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]hexanoyl]amino]hexoxy]phosphinous acid?

The InChIKey is MWYWPAKFGMGZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N5O7PS/c1-57(53)55-28-11-3-2-10-26-45-40(50)16-8-9-17-41(51)48-30-34-12-4-5-13-37(34)42-43(38-14-6-7-15-39(38)48)49(47-46-42)27-29-54-35-24-20-33(21-25-35)44(52)56-36-22-18-32(31-58)19-23-36/h4-7,12-15,18-25,53,58H,2-3,8-11,16-17,26-31H2,1H3,(H,45,50).

What are the key properties of methyl-[6-[[6-oxo-6-[5-[2-[4-[4-(sulfanylmethyl)phenoxy]carbonylphenoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]hexanoyl]amino]hexoxy]phosphinous acid?

methyl-[6-[[6-oxo-6-[5-[2-[4-[4-(sulfanylmethyl)phenoxy]carbonylphenoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]hexanoyl]amino]hexoxy]phosphinous acid has a molecular weight of 823.95 g/mol, XLogP of 8.37, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[6-[[6-oxo-6-[5-[2-[4-[4-(sulfanylmethyl)phenoxy]carbonylphenoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]hexanoyl]amino]hexoxy]phosphinous acid is sourced from PubChem (CID 166730700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).