4-[2-[1-[3-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]propanoylamino]propoxy]anilino]-3-[[2-[[3-(1,4-dihydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid

C46H67N7O16S — CID 122613597

About 4-[2-[1-[3-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]propanoylamino]propoxy]anilino]-3-[[2-[[3-(1,4-dihydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid

4-[2-[1-[3-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]propanoylamino]propoxy]anilino]-3-[[2-[[3-(1,4-dihydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 122613597) has the molecular formula C46H67N7O16S and a molecular weight of 1006.14 g/mol. Its IUPAC name is 4-[2-[1-[3-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]propanoylamino]propoxy]anilino]-3-[[2-[[3-(1,4-dihydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[1-[3-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]propanoylamino]propoxy]anilino]-3-[[2-[[3-(1,4-dihydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 122613597
• Molecular Formula: C46H67N7O16S
• Molecular Weight: 1006.14 g/mol
• Exact Mass: 1005.44
• IUPAC Name: 4-[2-[1-[3-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]propanoylamino]propoxy]anilino]-3-[[2-[[3-(1,4-dihydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid
• SMILES: CCC(NC(=O)CCOCOCCOCCOCCOCCOCCOCCOCCSC(C)=O)Oc1ccccc1NC(=O)C(CC(=O)O)NC(=O)CNC(=O)c1cccc(NC2=NCC=CN2)c1
• InChI: InChI=1S/C46H67N7O16S/c1-3-42(53-40(55)12-15-67-33-68-27-26-65-23-22-63-19-18-61-16-17-62-20-21-64-24-25-66-28-29-70-34(2)54)69-39-11-5-4-10-37(39)52-45(60)38(31-43(57)58)51-41(56)32-49-44(59)35-8-6-9-36(30-35)50-46-47-13-7-14-48-46/h4-11,13,30,38,42H,3,12,14-29,31-33H2,1-2H3,(H,49,59)(H,51,56)(H,52,60)(H,53,55)(H,57,58)(H2,47,48,50)
• InChIKey: JNYMCKSFVGCUEA-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 290.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 39
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.14
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[3-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]propanoylamino]propoxy]anilino]-3-[[2-[[3-(1,4-dihydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[2-[1-[3-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]propanoylamino]propoxy]anilino]-3-[[2-[[3-(1,4-dihydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid (CID 122613597) is 4-[2-[1-[3-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]propanoylamino]propoxy]anilino]-3-[[2-[[3-(1,4-dihydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[1-[3-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]propanoylamino]propoxy]anilino]-3-[[2-[[3-(1,4-dihydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[1-[3-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]propanoylamino]propoxy]anilino]-3-[[2-[[3-(1,4-dihydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid is CCC(NC(=O)CCOCOCCOCCOCCOCCOCCOCCOCCSC(C)=O)Oc1ccccc1NC(=O)C(CC(=O)O)NC(=O)CNC(=O)c1cccc(NC2=NCC=CN2)c1.

What is the InChIKey of 4-[2-[1-[3-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]propanoylamino]propoxy]anilino]-3-[[2-[[3-(1,4-dihydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is JNYMCKSFVGCUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H67N7O16S/c1-3-42(53-40(55)12-15-67-33-68-27-26-65-23-22-63-19-18-61-16-17-62-20-21-64-24-25-66-28-29-70-34(2)54)69-39-11-5-4-10-37(39)52-45(60)38(31-43(57)58)51-41(56)32-49-44(59)35-8-6-9-36(30-35)50-46-47-13-7-14-48-46/h4-11,13,30,38,42H,3,12,14-29,31-33H2,1-2H3,(H,49,59)(H,51,56)(H,52,60)(H,53,55)(H,57,58)(H2,47,48,50).

What are the key properties of 4-[2-[1-[3-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]propanoylamino]propoxy]anilino]-3-[[2-[[3-(1,4-dihydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid?

4-[2-[1-[3-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]propanoylamino]propoxy]anilino]-3-[[2-[[3-(1,4-dihydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 1006.14 g/mol, XLogP of 1.89, 39 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[3-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]propanoylamino]propoxy]anilino]-3-[[2-[[3-(1,4-dihydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 122613597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).