[2-hydroxy-3-[3-[[6-(3-methyl-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)-6-oxohexanoyl]amino]propoxy]propoxy]-methylphosphinic acid

C29H38N5O7P — CID 174195054

About [2-hydroxy-3-[3-[[6-(3-methyl-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)-6-oxohexanoyl]amino]propoxy]propoxy]-methylphosphinic acid

[2-hydroxy-3-[3-[[6-(3-methyl-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)-6-oxohexanoyl]amino]propoxy]propoxy]-methylphosphinic acid (PubChem CID 174195054) has the molecular formula C29H38N5O7P and a molecular weight of 599.62 g/mol. Its IUPAC name is [2-hydroxy-3-[3-[[6-(3-methyl-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)-6-oxohexanoyl]amino]propoxy]propoxy]-methylphosphinic acid.

Molecular Properties

• Compound Name: [2-hydroxy-3-[3-[[6-(3-methyl-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)-6-oxohexanoyl]amino]propoxy]propoxy]-methylphosphinic acid
• PubChem CID: 174195054
• Molecular Formula: C29H38N5O7P
• Molecular Weight: 599.62 g/mol
• Exact Mass: 599.25
• IUPAC Name: [2-hydroxy-3-[3-[[6-(3-methyl-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)-6-oxohexanoyl]amino]propoxy]propoxy]-methylphosphinic acid
• SMILES: Cn1nnc2c1-c1ccccc1CN(C(=O)CCCCC(=O)NCCCOCC(O)COP(C)(=O)O)c1ccccc1-2
• InChI: InChI=1S/C29H38N5O7P/c1-33-29-23-11-4-3-10-21(23)18-34(25-13-6-5-12-24(25)28(29)31-32-33)27(37)15-8-7-14-26(36)30-16-9-17-40-19-22(35)20-41-42(2,38)39/h3-6,10-13,22,35H,7-9,14-20H2,1-2H3,(H,30,36)(H,38,39)
• InChIKey: SMUJPDHXVPPLOY-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 156.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.62
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 [2-hydroxy-3-[3-[[6-(3-methyl-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)-6-oxohexanoyl]amino]propoxy]propoxy]-methylphosphinic acid?

The IUPAC name of [2-hydroxy-3-[3-[[6-(3-methyl-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)-6-oxohexanoyl]amino]propoxy]propoxy]-methylphosphinic acid (CID 174195054) is [2-hydroxy-3-[3-[[6-(3-methyl-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)-6-oxohexanoyl]amino]propoxy]propoxy]-methylphosphinic acid.

What is the SMILES notation for [2-hydroxy-3-[3-[[6-(3-methyl-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)-6-oxohexanoyl]amino]propoxy]propoxy]-methylphosphinic acid?

The canonical SMILES for [2-hydroxy-3-[3-[[6-(3-methyl-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)-6-oxohexanoyl]amino]propoxy]propoxy]-methylphosphinic acid is Cn1nnc2c1-c1ccccc1CN(C(=O)CCCCC(=O)NCCCOCC(O)COP(C)(=O)O)c1ccccc1-2.

What is the InChIKey of [2-hydroxy-3-[3-[[6-(3-methyl-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)-6-oxohexanoyl]amino]propoxy]propoxy]-methylphosphinic acid?

The InChIKey is SMUJPDHXVPPLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N5O7P/c1-33-29-23-11-4-3-10-21(23)18-34(25-13-6-5-12-24(25)28(29)31-32-33)27(37)15-8-7-14-26(36)30-16-9-17-40-19-22(35)20-41-42(2,38)39/h3-6,10-13,22,35H,7-9,14-20H2,1-2H3,(H,30,36)(H,38,39).

What are the key properties of [2-hydroxy-3-[3-[[6-(3-methyl-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)-6-oxohexanoyl]amino]propoxy]propoxy]-methylphosphinic acid?

[2-hydroxy-3-[3-[[6-(3-methyl-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)-6-oxohexanoyl]amino]propoxy]propoxy]-methylphosphinic acid has a molecular weight of 599.62 g/mol, XLogP of 3.27, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[3-[[6-(3-methyl-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)-6-oxohexanoyl]amino]propoxy]propoxy]-methylphosphinic acid is sourced from PubChem (CID 174195054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).