(3S)-4-[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]-4-oxo-3-[[4-oxo-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]butanoyl]amino]butanoic acid

C48H72N6O16S — CID 160803358

About (3S)-4-[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]-4-oxo-3-[[4-oxo-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]butanoyl]amino]butanoic acid

(3S)-4-[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]-4-oxo-3-[[4-oxo-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]butanoyl]amino]butanoic acid (PubChem CID 160803358) has the molecular formula C48H72N6O16S and a molecular weight of 1021.20 g/mol. Its IUPAC name is (3S)-4-[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]-4-oxo-3-[[4-oxo-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]butanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]-4-oxo-3-[[4-oxo-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]butanoyl]amino]butanoic acid
• PubChem CID: 160803358
• Molecular Formula: C48H72N6O16S
• Molecular Weight: 1021.20 g/mol
• Exact Mass: 1020.47
• IUPAC Name: (3S)-4-[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]-4-oxo-3-[[4-oxo-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]butanoyl]amino]butanoic acid
• SMILES: CC(=O)SCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCOc1ccc(NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)c2cccc(NC3=NCCCN3)c2)cc1
• InChI: InChI=1S/C48H72N6O16S/c1-37(55)71-34-33-69-32-31-68-30-29-67-28-27-66-26-25-65-24-23-64-22-21-63-20-19-62-18-13-44(57)49-16-4-17-70-41-9-7-39(8-10-41)52-47(61)42(36-46(59)60)54-45(58)12-11-43(56)38-5-2-6-40(35-38)53-48-50-14-3-15-51-48/h2,5-10,35,42H,3-4,11-34,36H2,1H3,(H,49,57)(H,52,61)(H,54,58)(H,59,60)(H2,50,51,53)/t42-/m0/s1
• InChIKey: SDJJAGAUCQYJBL-WBCKFURZSA-N
• XLogP: 2.70
• TPSA: 278.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 42
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.20
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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 (3S)-4-[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]-4-oxo-3-[[4-oxo-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]butanoyl]amino]butanoic acid?

The IUPAC name of (3S)-4-[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]-4-oxo-3-[[4-oxo-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]butanoyl]amino]butanoic acid (CID 160803358) is (3S)-4-[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]-4-oxo-3-[[4-oxo-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]butanoyl]amino]butanoic acid.

What is the SMILES notation for (3S)-4-[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]-4-oxo-3-[[4-oxo-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]butanoyl]amino]butanoic acid?

The canonical SMILES for (3S)-4-[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]-4-oxo-3-[[4-oxo-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]butanoyl]amino]butanoic acid is CC(=O)SCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCOc1ccc(NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)c2cccc(NC3=NCCCN3)c2)cc1.

What is the InChIKey of (3S)-4-[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]-4-oxo-3-[[4-oxo-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]butanoyl]amino]butanoic acid?

The InChIKey is SDJJAGAUCQYJBL-WBCKFURZSA-N. The full InChI is InChI=1S/C48H72N6O16S/c1-37(55)71-34-33-69-32-31-68-30-29-67-28-27-66-26-25-65-24-23-64-22-21-63-20-19-62-18-13-44(57)49-16-4-17-70-41-9-7-39(8-10-41)52-47(61)42(36-46(59)60)54-45(58)12-11-43(56)38-5-2-6-40(35-38)53-48-50-14-3-15-51-48/h2,5-10,35,42H,3-4,11-34,36H2,1H3,(H,49,57)(H,52,61)(H,54,58)(H,59,60)(H2,50,51,53)/t42-/m0/s1.

What are the key properties of (3S)-4-[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]-4-oxo-3-[[4-oxo-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]butanoyl]amino]butanoic acid?

(3S)-4-[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]-4-oxo-3-[[4-oxo-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]butanoyl]amino]butanoic acid has a molecular weight of 1021.20 g/mol, XLogP of 2.70, 42 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]-4-oxo-3-[[4-oxo-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]butanoyl]amino]butanoic acid is sourced from PubChem (CID 160803358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).