2-[2-[2-[3-[[4-[4-[(5-tert-butyl-3-ethylsulfonyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]acetic acid

C42H48N4O11S — CID 131984882

About 2-[2-[2-[3-[[4-[4-[(5-tert-butyl-3-ethylsulfonyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[3-[[4-[4-[(5-tert-butyl-3-ethylsulfonyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]acetic acid (PubChem CID 131984882) has the molecular formula C42H48N4O11S and a molecular weight of 816.93 g/mol. Its IUPAC name is 2-[2-[2-[3-[[4-[4-[(5-tert-butyl-3-ethylsulfonyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[3-[[4-[4-[(5-tert-butyl-3-ethylsulfonyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]acetic acid
• PubChem CID: 131984882
• Molecular Formula: C42H48N4O11S
• Molecular Weight: 816.93 g/mol
• Exact Mass: 816.30
• IUPAC Name: 2-[2-[2-[3-[[4-[4-[(5-tert-butyl-3-ethylsulfonyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]acetic acid
• SMILES: CCS(=O)(=O)c1cc(C(C)(C)C)cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(OC)cc(OCCOCCOCC(=O)O)c4)c3)c3ccccc23)c1OC
• InChI: InChI=1S/C42H48N4O11S/c1-7-58(50,51)37-21-27(42(2,3)4)20-35(40(37)53-6)46-41(49)45-34-12-13-36(33-11-9-8-10-32(33)34)57-29-14-15-43-38(25-29)44-28-22-30(52-5)24-31(23-28)56-19-18-54-16-17-55-26-39(47)48/h8-15,20-25H,7,16-19,26H2,1-6H3,(H,43,44)(H,47,48)(H2,45,46,49)
• InChIKey: OIYAGKMVSOUARC-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 192.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.93
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-[3-[[4-[4-[(5-tert-butyl-3-ethylsulfonyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]acetic acid (CID 131984882) is 2-[2-[2-[3-[[4-[4-[(5-tert-butyl-3-ethylsulfonyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]acetic acid.

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

The canonical SMILES for 2-[2-[2-[3-[[4-[4-[(5-tert-butyl-3-ethylsulfonyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]acetic acid is CCS(=O)(=O)c1cc(C(C)(C)C)cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(OC)cc(OCCOCCOCC(=O)O)c4)c3)c3ccccc23)c1OC.

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

The InChIKey is OIYAGKMVSOUARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N4O11S/c1-7-58(50,51)37-21-27(42(2,3)4)20-35(40(37)53-6)46-41(49)45-34-12-13-36(33-11-9-8-10-32(33)34)57-29-14-15-43-38(25-29)44-28-22-30(52-5)24-31(23-28)56-19-18-54-16-17-55-26-39(47)48/h8-15,20-25H,7,16-19,26H2,1-6H3,(H,43,44)(H,47,48)(H2,45,46,49).

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

2-[2-[2-[3-[[4-[4-[(5-tert-butyl-3-ethylsulfonyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 816.93 g/mol, XLogP of 8.02, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[3-[[4-[4-[(5-tert-butyl-3-ethylsulfonyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 131984882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).