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

C39H43N5O10S2 — CID 175176545

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

2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenyl]sulfinylethoxy]acetic acid (PubChem CID 175176545) has the molecular formula C39H43N5O10S2 and a molecular weight of 805.93 g/mol. Its IUPAC name is 2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenyl]sulfinylethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenyl]sulfinylethoxy]acetic acid
• PubChem CID: 175176545
• Molecular Formula: C39H43N5O10S2
• Molecular Weight: 805.93 g/mol
• Exact Mass: 805.25
• IUPAC Name: 2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenyl]sulfinylethoxy]acetic acid
• SMILES: COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)cc(S(=O)CCOCC(=O)O)c1
• InChI: InChI=1S/C39H43N5O10S2/c1-39(2,3)24-17-32(37(52-5)33(18-24)44-56(6,49)50)43-38(47)42-31-11-12-34(30-10-8-7-9-29(30)31)54-26-13-14-40-35(22-26)41-25-19-27(51-4)21-28(20-25)55(48)16-15-53-23-36(45)46/h7-14,17-22,44H,15-16,23H2,1-6H3,(H,40,41)(H,45,46)(H2,42,43,47)
• InChIKey: CWISGURAOJZIKP-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 203.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.93
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	5
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-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenyl]sulfinylethoxy]acetic acid?

The IUPAC name of 2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenyl]sulfinylethoxy]acetic acid (CID 175176545) is 2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenyl]sulfinylethoxy]acetic acid.

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

The canonical SMILES for 2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenyl]sulfinylethoxy]acetic acid is COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)cc(S(=O)CCOCC(=O)O)c1.

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

The InChIKey is CWISGURAOJZIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N5O10S2/c1-39(2,3)24-17-32(37(52-5)33(18-24)44-56(6,49)50)43-38(47)42-31-11-12-34(30-10-8-7-9-29(30)31)54-26-13-14-40-35(22-26)41-25-19-27(51-4)21-28(20-25)55(48)16-15-53-23-36(45)46/h7-14,17-22,44H,15-16,23H2,1-6H3,(H,40,41)(H,45,46)(H2,42,43,47).

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

2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenyl]sulfinylethoxy]acetic acid has a molecular weight of 805.93 g/mol, XLogP of 7.31, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenyl]sulfinylethoxy]acetic acid is sourced from PubChem (CID 175176545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).