6-[[6-(5-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)-6-oxohexanoyl]amino]hexoxy-methylphosphinic acid

C30H40N5O5P — CID 174195064

About 6-[[6-(5-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)-6-oxohexanoyl]amino]hexoxy-methylphosphinic acid

6-[[6-(5-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)-6-oxohexanoyl]amino]hexoxy-methylphosphinic acid (PubChem CID 174195064) has the molecular formula C30H40N5O5P and a molecular weight of 581.65 g/mol. Its IUPAC name is 6-[[6-(5-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)-6-oxohexanoyl]amino]hexoxy-methylphosphinic acid.

Molecular Properties

• Compound Name: 6-[[6-(5-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)-6-oxohexanoyl]amino]hexoxy-methylphosphinic acid
• PubChem CID: 174195064
• Molecular Formula: C30H40N5O5P
• Molecular Weight: 581.65 g/mol
• Exact Mass: 581.28
• IUPAC Name: 6-[[6-(5-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)-6-oxohexanoyl]amino]hexoxy-methylphosphinic acid
• SMILES: CCn1nnc2c1-c1ccccc1N(C(=O)CCCCC(=O)NCCCCCCOP(C)(=O)O)Cc1ccccc1-2
• InChI: InChI=1S/C30H40N5O5P/c1-3-35-30-25-16-8-9-17-26(25)34(22-23-14-6-7-15-24(23)29(30)32-33-35)28(37)19-11-10-18-27(36)31-20-12-4-5-13-21-40-41(2,38)39/h6-9,14-17H,3-5,10-13,18-22H2,1-2H3,(H,31,36)(H,38,39)
• InChIKey: XBASWXPGGSVVFC-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 126.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.65
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 6-[[6-(5-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)-6-oxohexanoyl]amino]hexoxy-methylphosphinic acid?

The IUPAC name of 6-[[6-(5-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)-6-oxohexanoyl]amino]hexoxy-methylphosphinic acid (CID 174195064) is 6-[[6-(5-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)-6-oxohexanoyl]amino]hexoxy-methylphosphinic acid.

What is the SMILES notation for 6-[[6-(5-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)-6-oxohexanoyl]amino]hexoxy-methylphosphinic acid?

The canonical SMILES for 6-[[6-(5-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)-6-oxohexanoyl]amino]hexoxy-methylphosphinic acid is CCn1nnc2c1-c1ccccc1N(C(=O)CCCCC(=O)NCCCCCCOP(C)(=O)O)Cc1ccccc1-2.

What is the InChIKey of 6-[[6-(5-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)-6-oxohexanoyl]amino]hexoxy-methylphosphinic acid?

The InChIKey is XBASWXPGGSVVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N5O5P/c1-3-35-30-25-16-8-9-17-26(25)34(22-23-14-6-7-15-24(23)29(30)32-33-35)28(37)19-11-10-18-27(36)31-20-12-4-5-13-21-40-41(2,38)39/h6-9,14-17H,3-5,10-13,18-22H2,1-2H3,(H,31,36)(H,38,39).

What are the key properties of 6-[[6-(5-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)-6-oxohexanoyl]amino]hexoxy-methylphosphinic acid?

6-[[6-(5-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)-6-oxohexanoyl]amino]hexoxy-methylphosphinic acid has a molecular weight of 581.65 g/mol, XLogP of 5.55, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-(5-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)-6-oxohexanoyl]amino]hexoxy-methylphosphinic acid is sourced from PubChem (CID 174195064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).