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

C40H45N5O8S — CID 167097065

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

2-[2-[3-methoxy-5-[[4-[4-[[2-methoxy-5-(2-methylbutan-2-yl)-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]phenoxy]ethoxy]acetic acid (PubChem CID 167097065) has the molecular formula C40H45N5O8S and a molecular weight of 755.89 g/mol. Its IUPAC name is 2-[2-[3-methoxy-5-[[4-[4-[[2-methoxy-5-(2-methylbutan-2-yl)-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]phenoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-methoxy-5-[[4-[4-[[2-methoxy-5-(2-methylbutan-2-yl)-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]phenoxy]ethoxy]acetic acid
• PubChem CID: 167097065
• Molecular Formula: C40H45N5O8S
• Molecular Weight: 755.89 g/mol
• Exact Mass: 755.30
• IUPAC Name: 2-[2-[3-methoxy-5-[[4-[4-[[2-methoxy-5-(2-methylbutan-2-yl)-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]phenoxy]ethoxy]acetic acid
• SMILES: CCC(C)(C)c1cc(NSC)c(OC)c(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(OC)cc(OCCOCC(=O)O)c4)c3)c3ccccc23)c1
• InChI: InChI=1S/C40H45N5O8S/c1-7-40(2,3)25-18-33(38(50-5)34(19-25)45-54-6)44-39(48)43-32-12-13-35(31-11-9-8-10-30(31)32)53-27-14-15-41-36(23-27)42-26-20-28(49-4)22-29(21-26)52-17-16-51-24-37(46)47/h8-15,18-23,45H,7,16-17,24H2,1-6H3,(H,41,42)(H,46,47)(H2,43,44,48)
• InChIKey: JSCATVXSROZUJL-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 161.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.89
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[3-methoxy-5-[[4-[4-[[2-methoxy-5-(2-methylbutan-2-yl)-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]phenoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[3-methoxy-5-[[4-[4-[[2-methoxy-5-(2-methylbutan-2-yl)-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]phenoxy]ethoxy]acetic acid (CID 167097065) is 2-[2-[3-methoxy-5-[[4-[4-[[2-methoxy-5-(2-methylbutan-2-yl)-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]phenoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[3-methoxy-5-[[4-[4-[[2-methoxy-5-(2-methylbutan-2-yl)-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]phenoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[3-methoxy-5-[[4-[4-[[2-methoxy-5-(2-methylbutan-2-yl)-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]phenoxy]ethoxy]acetic acid is CCC(C)(C)c1cc(NSC)c(OC)c(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(OC)cc(OCCOCC(=O)O)c4)c3)c3ccccc23)c1.

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

The InChIKey is JSCATVXSROZUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N5O8S/c1-7-40(2,3)25-18-33(38(50-5)34(19-25)45-54-6)44-39(48)43-32-12-13-35(31-11-9-8-10-30(31)32)53-27-14-15-41-36(23-27)42-26-20-28(49-4)22-29(21-26)52-17-16-51-24-37(46)47/h8-15,18-23,45H,7,16-17,24H2,1-6H3,(H,41,42)(H,46,47)(H2,43,44,48).

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

2-[2-[3-methoxy-5-[[4-[4-[[2-methoxy-5-(2-methylbutan-2-yl)-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]phenoxy]ethoxy]acetic acid has a molecular weight of 755.89 g/mol, XLogP of 9.29, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-methoxy-5-[[4-[4-[[2-methoxy-5-(2-methylbutan-2-yl)-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]phenoxy]ethoxy]acetic acid is sourced from PubChem (CID 167097065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).