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

C41H47N5O9S — CID 167097077

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

2-[2-[2-[3-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]acetic acid (PubChem CID 167097077) has the molecular formula C41H47N5O9S and a molecular weight of 785.92 g/mol. Its IUPAC name is 2-[2-[2-[3-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]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-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]acetic acid
• PubChem CID: 167097077
• Molecular Formula: C41H47N5O9S
• Molecular Weight: 785.92 g/mol
• Exact Mass: 785.31
• IUPAC Name: 2-[2-[2-[3-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]acetic acid
• SMILES: COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NSC)c4OC)c4ccccc34)ccn2)cc(OCCOCCOCC(=O)O)c1
• InChI: InChI=1S/C41H47N5O9S/c1-41(2,3)26-19-34(39(51-5)35(20-26)46-56-6)45-40(49)44-33-11-12-36(32-10-8-7-9-31(32)33)55-28-13-14-42-37(24-28)43-27-21-29(50-4)23-30(22-27)54-18-17-52-15-16-53-25-38(47)48/h7-14,19-24,46H,15-18,25H2,1-6H3,(H,42,43)(H,47,48)(H2,44,45,49)
• InChIKey: HNOVIRILVRCABO-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 170.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.92
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]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-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]acetic acid (CID 167097077) is 2-[2-[2-[3-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]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-2-methoxy-3-(methylsulfanylamino)phenyl]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-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]acetic acid is COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NSC)c4OC)c4ccccc34)ccn2)cc(OCCOCCOCC(=O)O)c1.

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

The InChIKey is HNOVIRILVRCABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N5O9S/c1-41(2,3)26-19-34(39(51-5)35(20-26)46-56-6)45-40(49)44-33-11-12-36(32-10-8-7-9-31(32)33)55-28-13-14-42-37(24-28)43-27-21-29(50-4)23-30(22-27)54-18-17-52-15-16-53-25-38(47)48/h7-14,19-24,46H,15-18,25H2,1-6H3,(H,42,43)(H,47,48)(H2,44,45,49).

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

2-[2-[2-[3-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 785.92 g/mol, XLogP of 8.92, 19 rotatable bonds, 5 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-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 167097077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).