methyl 3-[4-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]-3-methoxyphenyl]-4-[(2S)-2-methyl-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate

C37H53N3O8S — CID 143097255

About methyl 3-[4-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]-3-methoxyphenyl]-4-[(2S)-2-methyl-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate

methyl 3-[4-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]-3-methoxyphenyl]-4-[(2S)-2-methyl-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate (PubChem CID 143097255) has the molecular formula C37H53N3O8S and a molecular weight of 699.91 g/mol. Its IUPAC name is methyl 3-[4-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]-3-methoxyphenyl]-4-[(2S)-2-methyl-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]-3-methoxyphenyl]-4-[(2S)-2-methyl-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate
• PubChem CID: 143097255
• Molecular Formula: C37H53N3O8S
• Molecular Weight: 699.91 g/mol
• Exact Mass: 699.36
• IUPAC Name: methyl 3-[4-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]-3-methoxyphenyl]-4-[(2S)-2-methyl-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate
• SMILES: COC(=O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)[C@@H](C)C1)c1ccc(OCCOCCOCCSC(C)=O)c(OC)c1
• InChI: InChI=1S/C37H53N3O8S/c1-26-22-28(13-15-40(26)35(42)12-10-32-9-7-29-6-5-14-38-37(29)39-32)23-31(25-36(43)45-4)30-8-11-33(34(24-30)44-3)48-19-18-46-16-17-47-20-21-49-27(2)41/h7-9,11,24,26,28,31H,5-6,10,12-23,25H2,1-4H3,(H,38,39)/t26-,28?,31?/m0/s1
• InChIKey: UOIFRJIILBPFFO-XDIJHLLGSA-N
• XLogP: 5.44
• TPSA: 125.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.91
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]-3-methoxyphenyl]-4-[(2S)-2-methyl-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate?

The IUPAC name of methyl 3-[4-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]-3-methoxyphenyl]-4-[(2S)-2-methyl-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate (CID 143097255) is methyl 3-[4-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]-3-methoxyphenyl]-4-[(2S)-2-methyl-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate.

What is the SMILES notation for methyl 3-[4-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]-3-methoxyphenyl]-4-[(2S)-2-methyl-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate?

The canonical SMILES for methyl 3-[4-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]-3-methoxyphenyl]-4-[(2S)-2-methyl-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate is COC(=O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)[C@@H](C)C1)c1ccc(OCCOCCOCCSC(C)=O)c(OC)c1.

What is the InChIKey of methyl 3-[4-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]-3-methoxyphenyl]-4-[(2S)-2-methyl-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate?

The InChIKey is UOIFRJIILBPFFO-XDIJHLLGSA-N. The full InChI is InChI=1S/C37H53N3O8S/c1-26-22-28(13-15-40(26)35(42)12-10-32-9-7-29-6-5-14-38-37(29)39-32)23-31(25-36(43)45-4)30-8-11-33(34(24-30)44-3)48-19-18-46-16-17-47-20-21-49-27(2)41/h7-9,11,24,26,28,31H,5-6,10,12-23,25H2,1-4H3,(H,38,39)/t26-,28?,31?/m0/s1.

What are the key properties of methyl 3-[4-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]-3-methoxyphenyl]-4-[(2S)-2-methyl-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate?

methyl 3-[4-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]-3-methoxyphenyl]-4-[(2S)-2-methyl-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate has a molecular weight of 699.91 g/mol, XLogP of 5.44, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]-3-methoxyphenyl]-4-[(2S)-2-methyl-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate is sourced from PubChem (CID 143097255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).