2-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-(difluoromethoxy)phenoxy]ethoxy]ethoxy]acetic acid

C42H46F2N4O11S — CID 159450322

About 2-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-(difluoromethoxy)phenoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-(difluoromethoxy)phenoxy]ethoxy]ethoxy]acetic acid (PubChem CID 159450322) has the molecular formula C42H46F2N4O11S and a molecular weight of 852.91 g/mol. Its IUPAC name is 2-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-(difluoromethoxy)phenoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-(difluoromethoxy)phenoxy]ethoxy]ethoxy]acetic acid
• PubChem CID: 159450322
• Molecular Formula: C42H46F2N4O11S
• Molecular Weight: 852.91 g/mol
• Exact Mass: 852.29
• IUPAC Name: 2-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-(difluoromethoxy)phenoxy]ethoxy]ethoxy]acetic acid
• SMILES: COc1c(NC(=O)Nc2ccc(Oc3ccnc(Cc4cc(OCCOCCOCC(=O)O)cc(OC(F)F)c4)c3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C42H46F2N4O11S/c1-42(2,3)27-21-35(39(54-4)36(22-27)48-60(5,52)53)47-41(51)46-34-10-11-37(33-9-7-6-8-32(33)34)58-29-12-13-45-28(23-29)18-26-19-30(24-31(20-26)59-40(43)44)57-17-16-55-14-15-56-25-38(49)50/h6-13,19-24,40,48H,14-18,25H2,1-5H3,(H,49,50)(H2,46,47,51)
• InChIKey: LTHFAYXPRHMBEZ-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 192.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.91
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-(difluoromethoxy)phenoxy]ethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-(difluoromethoxy)phenoxy]ethoxy]ethoxy]acetic acid (CID 159450322) is 2-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-(difluoromethoxy)phenoxy]ethoxy]ethoxy]acetic acid.

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

The canonical SMILES for 2-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-(difluoromethoxy)phenoxy]ethoxy]ethoxy]acetic acid is COc1c(NC(=O)Nc2ccc(Oc3ccnc(Cc4cc(OCCOCCOCC(=O)O)cc(OC(F)F)c4)c3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O.

What is the InChIKey of 2-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-(difluoromethoxy)phenoxy]ethoxy]ethoxy]acetic acid?

The InChIKey is LTHFAYXPRHMBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F2N4O11S/c1-42(2,3)27-21-35(39(54-4)36(22-27)48-60(5,52)53)47-41(51)46-34-10-11-37(33-9-7-6-8-32(33)34)58-29-12-13-45-28(23-29)18-26-19-30(24-31(20-26)59-40(43)44)57-17-16-55-14-15-56-25-38(49)50/h6-13,19-24,40,48H,14-18,25H2,1-5H3,(H,49,50)(H2,46,47,51).

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

2-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-(difluoromethoxy)phenoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 852.91 g/mol, XLogP of 8.04, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-(difluoromethoxy)phenoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 159450322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).