(5S)-2-[(2-formyloxyethyldisulfanyl)methyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-[[(2R,5S)-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,5-dimethyl-4-oxohexanoyl]amino]-4-oxohexanoic acid

C38H67N3O17S2 — CID 157076112

About (5S)-2-[(2-formyloxyethyldisulfanyl)methyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-[[(2R,5S)-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,5-dimethyl-4-oxohexanoyl]amino]-4-oxohexanoic acid

(5S)-2-[(2-formyloxyethyldisulfanyl)methyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-[[(2R,5S)-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,5-dimethyl-4-oxohexanoyl]amino]-4-oxohexanoic acid (PubChem CID 157076112) has the molecular formula C38H67N3O17S2 and a molecular weight of 902.09 g/mol. Its IUPAC name is (5S)-2-[(2-formyloxyethyldisulfanyl)methyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-[[(2R,5S)-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,5-dimethyl-4-oxohexanoyl]amino]-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (5S)-2-[(2-formyloxyethyldisulfanyl)methyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-[[(2R,5S)-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,5-dimethyl-4-oxohexanoyl]amino]-4-oxohexanoic acid
• PubChem CID: 157076112
• Molecular Formula: C38H67N3O17S2
• Molecular Weight: 902.09 g/mol
• Exact Mass: 901.39
• IUPAC Name: (5S)-2-[(2-formyloxyethyldisulfanyl)methyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-[[(2R,5S)-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,5-dimethyl-4-oxohexanoyl]amino]-4-oxohexanoic acid
• SMILES: COCCOCCOCCOCCC(=O)NC[C@H](NC(=O)[C@H](C)CC(=O)[C@@H](C)CNC(=O)CCOCCOCCOCCOC)C(=O)CC(CSSCCOC=O)C(=O)O
• InChI: InChI=1S/C38H67N3O17S2/c1-29(23-33(43)30(2)25-39-35(45)5-7-52-13-15-56-19-17-54-11-9-50-3)37(47)41-32(34(44)24-31(38(48)49)27-60-59-22-21-58-28-42)26-40-36(46)6-8-53-14-16-57-20-18-55-12-10-51-4/h28-32H,5-27H2,1-4H3,(H,39,45)(H,40,46)(H,41,47)(H,48,49)/t29-,30+,31?,32+/m1/s1
• InChIKey: NKNSZCNVPFPIMM-VWEBZXMGSA-N
• XLogP: 0.32
• TPSA: 258.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 44
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.09
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(2-formyloxyethyldisulfanyl)methyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-[[(2R,5S)-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,5-dimethyl-4-oxohexanoyl]amino]-4-oxohexanoic acid?

The IUPAC name of (5S)-2-[(2-formyloxyethyldisulfanyl)methyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-[[(2R,5S)-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,5-dimethyl-4-oxohexanoyl]amino]-4-oxohexanoic acid (CID 157076112) is (5S)-2-[(2-formyloxyethyldisulfanyl)methyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-[[(2R,5S)-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,5-dimethyl-4-oxohexanoyl]amino]-4-oxohexanoic acid.

What is the SMILES notation for (5S)-2-[(2-formyloxyethyldisulfanyl)methyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-[[(2R,5S)-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,5-dimethyl-4-oxohexanoyl]amino]-4-oxohexanoic acid?

The canonical SMILES for (5S)-2-[(2-formyloxyethyldisulfanyl)methyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-[[(2R,5S)-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,5-dimethyl-4-oxohexanoyl]amino]-4-oxohexanoic acid is COCCOCCOCCOCCC(=O)NC[C@H](NC(=O)[C@H](C)CC(=O)[C@@H](C)CNC(=O)CCOCCOCCOCCOC)C(=O)CC(CSSCCOC=O)C(=O)O.

What is the InChIKey of (5S)-2-[(2-formyloxyethyldisulfanyl)methyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-[[(2R,5S)-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,5-dimethyl-4-oxohexanoyl]amino]-4-oxohexanoic acid?

The InChIKey is NKNSZCNVPFPIMM-VWEBZXMGSA-N. The full InChI is InChI=1S/C38H67N3O17S2/c1-29(23-33(43)30(2)25-39-35(45)5-7-52-13-15-56-19-17-54-11-9-50-3)37(47)41-32(34(44)24-31(38(48)49)27-60-59-22-21-58-28-42)26-40-36(46)6-8-53-14-16-57-20-18-55-12-10-51-4/h28-32H,5-27H2,1-4H3,(H,39,45)(H,40,46)(H,41,47)(H,48,49)/t29-,30+,31?,32+/m1/s1.

What are the key properties of (5S)-2-[(2-formyloxyethyldisulfanyl)methyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-[[(2R,5S)-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,5-dimethyl-4-oxohexanoyl]amino]-4-oxohexanoic acid?

(5S)-2-[(2-formyloxyethyldisulfanyl)methyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-[[(2R,5S)-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,5-dimethyl-4-oxohexanoyl]amino]-4-oxohexanoic acid has a molecular weight of 902.09 g/mol, XLogP of 0.32, 44 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[(2-formyloxyethyldisulfanyl)methyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-[[(2R,5S)-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,5-dimethyl-4-oxohexanoyl]amino]-4-oxohexanoic acid is sourced from PubChem (CID 157076112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).