[4-[[4-[4-[[5-tert-butyl-3-(ethylsulfonylamino)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxyphenyl]-methylphosphinic acid

C37H42N5O8PS — CID 121255263

About [4-[[4-[4-[[5-tert-butyl-3-(ethylsulfonylamino)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxyphenyl]-methylphosphinic acid

[4-[[4-[4-[[5-tert-butyl-3-(ethylsulfonylamino)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxyphenyl]-methylphosphinic acid (PubChem CID 121255263) has the molecular formula C37H42N5O8PS and a molecular weight of 747.81 g/mol. Its IUPAC name is [4-[[4-[4-[[5-tert-butyl-3-(ethylsulfonylamino)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxyphenyl]-methylphosphinic acid.

Molecular Properties

• Compound Name: [4-[[4-[4-[[5-tert-butyl-3-(ethylsulfonylamino)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxyphenyl]-methylphosphinic acid
• PubChem CID: 121255263
• Molecular Formula: C37H42N5O8PS
• Molecular Weight: 747.81 g/mol
• Exact Mass: 747.25
• IUPAC Name: [4-[[4-[4-[[5-tert-butyl-3-(ethylsulfonylamino)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxyphenyl]-methylphosphinic acid
• SMILES: CCS(=O)(=O)Nc1cc(C(C)(C)C)cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc(P(C)(=O)O)c(OC)c4)c3)c3ccccc23)c1OC
• InChI: InChI=1S/C37H42N5O8PS/c1-8-52(46,47)42-30-20-23(37(2,3)4)19-29(35(30)49-6)41-36(43)40-28-14-15-31(27-12-10-9-11-26(27)28)50-25-17-18-38-34(22-25)39-24-13-16-33(51(7,44)45)32(21-24)48-5/h9-22,42H,8H2,1-7H3,(H,38,39)(H,44,45)(H2,40,41,43)
• InChIKey: OQULTFQQVRWDPM-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 177.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.81
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-[[5-tert-butyl-3-(ethylsulfonylamino)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxyphenyl]-methylphosphinic acid?

The IUPAC name of [4-[[4-[4-[[5-tert-butyl-3-(ethylsulfonylamino)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxyphenyl]-methylphosphinic acid (CID 121255263) is [4-[[4-[4-[[5-tert-butyl-3-(ethylsulfonylamino)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxyphenyl]-methylphosphinic acid.

What is the SMILES notation for [4-[[4-[4-[[5-tert-butyl-3-(ethylsulfonylamino)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxyphenyl]-methylphosphinic acid?

The canonical SMILES for [4-[[4-[4-[[5-tert-butyl-3-(ethylsulfonylamino)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxyphenyl]-methylphosphinic acid is CCS(=O)(=O)Nc1cc(C(C)(C)C)cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc(P(C)(=O)O)c(OC)c4)c3)c3ccccc23)c1OC.

What is the InChIKey of [4-[[4-[4-[[5-tert-butyl-3-(ethylsulfonylamino)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxyphenyl]-methylphosphinic acid?

The InChIKey is OQULTFQQVRWDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N5O8PS/c1-8-52(46,47)42-30-20-23(37(2,3)4)19-29(35(30)49-6)41-36(43)40-28-14-15-31(27-12-10-9-11-26(27)28)50-25-17-18-38-34(22-25)39-24-13-16-33(51(7,44)45)32(21-24)48-5/h9-22,42H,8H2,1-7H3,(H,38,39)(H,44,45)(H2,40,41,43).

What are the key properties of [4-[[4-[4-[[5-tert-butyl-3-(ethylsulfonylamino)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxyphenyl]-methylphosphinic acid?

[4-[[4-[4-[[5-tert-butyl-3-(ethylsulfonylamino)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxyphenyl]-methylphosphinic acid has a molecular weight of 747.81 g/mol, XLogP of 8.02, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[4-[[5-tert-butyl-3-(ethylsulfonylamino)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxyphenyl]-methylphosphinic acid is sourced from PubChem (CID 121255263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).