3-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]propanoic acid

C41H48N6O11S — CID 86273060

About 3-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 86273060) has the molecular formula C41H48N6O11S and a molecular weight of 832.93 g/mol. Its IUPAC name is 3-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 86273060
• Molecular Formula: C41H48N6O11S
• Molecular Weight: 832.93 g/mol
• Exact Mass: 832.31
• IUPAC Name: 3-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]propanoic acid
• SMILES: COc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)n2)cc(OCCOCCOCCC(=O)O)c1
• InChI: InChI=1S/C41H48N6O11S/c1-41(2,3)26-21-33(38(54-5)34(22-26)47-59(6,51)52)45-40(50)44-32-11-12-35(31-10-8-7-9-30(31)32)58-36-13-15-42-39(46-36)43-27-23-28(53-4)25-29(24-27)57-20-19-56-18-17-55-16-14-37(48)49/h7-13,15,21-25,47H,14,16-20H2,1-6H3,(H,48,49)(H,42,43,46)(H2,44,45,50)
• InChIKey: DMGDCLVOYBRJHU-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 217.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.93
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]propanoic acid (CID 86273060) is 3-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]propanoic acid is COc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)n2)cc(OCCOCCOCCC(=O)O)c1.

What is the InChIKey of 3-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is DMGDCLVOYBRJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N6O11S/c1-41(2,3)26-21-33(38(54-5)34(22-26)47-59(6,51)52)45-40(50)44-32-11-12-35(31-10-8-7-9-30(31)32)58-36-13-15-42-39(46-36)43-27-23-28(53-4)25-29(24-27)57-20-19-56-18-17-55-16-14-37(48)49/h7-13,15,21-25,47H,14,16-20H2,1-6H3,(H,48,49)(H,42,43,46)(H2,44,45,50).

What are the key properties of 3-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 832.93 g/mol, XLogP of 7.38, 20 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 86273060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).