(2S)-2-[3-[2-[2-[2-[2-[2-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-5-hydroxyphenoxy]ethoxy]ethoxy]ethoxy]-4-hydroxyphenyl]propanoylamino]butanedioic acid

C40H56N2O16 — CID 146540389

About (2S)-2-[3-[2-[2-[2-[2-[2-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-5-hydroxyphenoxy]ethoxy]ethoxy]ethoxy]-4-hydroxyphenyl]propanoylamino]butanedioic acid

(2S)-2-[3-[2-[2-[2-[2-[2-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-5-hydroxyphenoxy]ethoxy]ethoxy]ethoxy]-4-hydroxyphenyl]propanoylamino]butanedioic acid (PubChem CID 146540389) has the molecular formula C40H56N2O16 and a molecular weight of 820.89 g/mol. Its IUPAC name is (2S)-2-[3-[2-[2-[2-[2-[2-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-5-hydroxyphenoxy]ethoxy]ethoxy]ethoxy]-4-hydroxyphenyl]propanoylamino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[2-[2-[2-[2-[2-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-5-hydroxyphenoxy]ethoxy]ethoxy]ethoxy]-4-hydroxyphenyl]propanoylamino]butanedioic acid
• PubChem CID: 146540389
• Molecular Formula: C40H56N2O16
• Molecular Weight: 820.89 g/mol
• Exact Mass: 820.36
• IUPAC Name: (2S)-2-[3-[2-[2-[2-[2-[2-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-5-hydroxyphenoxy]ethoxy]ethoxy]ethoxy]-4-hydroxyphenyl]propanoylamino]butanedioic acid
• SMILES: CC(C)(C)OC(=O)C[C@H](NC(=O)CCc1ccc(O)cc1OCCOCCOCCOc1cc(O)ccc1CCC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C40H56N2O16/c1-39(2,3)57-36(49)24-30(38(52)58-40(4,5)6)42-34(46)14-10-26-8-12-28(44)22-32(26)56-20-18-54-16-15-53-17-19-55-31-21-27(43)11-7-25(31)9-13-33(45)41-29(37(50)51)23-35(47)48/h7-8,11-12,21-22,29-30,43-44H,9-10,13-20,23-24H2,1-6H3,(H,41,45)(H,42,46)(H,47,48)(H,50,51)/t29-,30-/m0/s1
• InChIKey: KDUQSIDPSWWQRD-KYJUHHDHSA-N
• XLogP: 3.06
• TPSA: 262.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.89
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[2-[2-[2-[2-[2-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-5-hydroxyphenoxy]ethoxy]ethoxy]ethoxy]-4-hydroxyphenyl]propanoylamino]butanedioic acid?

The IUPAC name of (2S)-2-[3-[2-[2-[2-[2-[2-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-5-hydroxyphenoxy]ethoxy]ethoxy]ethoxy]-4-hydroxyphenyl]propanoylamino]butanedioic acid (CID 146540389) is (2S)-2-[3-[2-[2-[2-[2-[2-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-5-hydroxyphenoxy]ethoxy]ethoxy]ethoxy]-4-hydroxyphenyl]propanoylamino]butanedioic acid.

What is the SMILES notation for (2S)-2-[3-[2-[2-[2-[2-[2-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-5-hydroxyphenoxy]ethoxy]ethoxy]ethoxy]-4-hydroxyphenyl]propanoylamino]butanedioic acid?

The canonical SMILES for (2S)-2-[3-[2-[2-[2-[2-[2-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-5-hydroxyphenoxy]ethoxy]ethoxy]ethoxy]-4-hydroxyphenyl]propanoylamino]butanedioic acid is CC(C)(C)OC(=O)C[C@H](NC(=O)CCc1ccc(O)cc1OCCOCCOCCOc1cc(O)ccc1CCC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)OC(C)(C)C.

What is the InChIKey of (2S)-2-[3-[2-[2-[2-[2-[2-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-5-hydroxyphenoxy]ethoxy]ethoxy]ethoxy]-4-hydroxyphenyl]propanoylamino]butanedioic acid?

The InChIKey is KDUQSIDPSWWQRD-KYJUHHDHSA-N. The full InChI is InChI=1S/C40H56N2O16/c1-39(2,3)57-36(49)24-30(38(52)58-40(4,5)6)42-34(46)14-10-26-8-12-28(44)22-32(26)56-20-18-54-16-15-53-17-19-55-31-21-27(43)11-7-25(31)9-13-33(45)41-29(37(50)51)23-35(47)48/h7-8,11-12,21-22,29-30,43-44H,9-10,13-20,23-24H2,1-6H3,(H,41,45)(H,42,46)(H,47,48)(H,50,51)/t29-,30-/m0/s1.

What are the key properties of (2S)-2-[3-[2-[2-[2-[2-[2-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-5-hydroxyphenoxy]ethoxy]ethoxy]ethoxy]-4-hydroxyphenyl]propanoylamino]butanedioic acid?

(2S)-2-[3-[2-[2-[2-[2-[2-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-5-hydroxyphenoxy]ethoxy]ethoxy]ethoxy]-4-hydroxyphenyl]propanoylamino]butanedioic acid has a molecular weight of 820.89 g/mol, XLogP of 3.06, 25 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[2-[2-[2-[2-[2-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-5-hydroxyphenoxy]ethoxy]ethoxy]ethoxy]-4-hydroxyphenyl]propanoylamino]butanedioic acid is sourced from PubChem (CID 146540389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).