methyl 2-[[3-[(5R,6S)-1-acetyloxy-5-hydroxyicosa-7,9-dien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate

C30H49F3N2O7S — CID 54252858

About methyl 2-[[3-[(5R,6S)-1-acetyloxy-5-hydroxyicosa-7,9-dien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate

methyl 2-[[3-[(5R,6S)-1-acetyloxy-5-hydroxyicosa-7,9-dien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate (PubChem CID 54252858) has the molecular formula C30H49F3N2O7S and a molecular weight of 638.79 g/mol. Its IUPAC name is methyl 2-[[3-[(5R,6S)-1-acetyloxy-5-hydroxyicosa-7,9-dien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[3-[(5R,6S)-1-acetyloxy-5-hydroxyicosa-7,9-dien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate
• PubChem CID: 54252858
• Molecular Formula: C30H49F3N2O7S
• Molecular Weight: 638.79 g/mol
• Exact Mass: 638.32
• IUPAC Name: methyl 2-[[3-[(5R,6S)-1-acetyloxy-5-hydroxyicosa-7,9-dien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate
• SMILES: CCCCCCCCCCC=CC=C[C@H](SCC(NC(=O)C(F)(F)F)C(=O)NCC(=O)OC)[C@H](O)CCCCOC(C)=O
• InChI: InChI=1S/C30H49F3N2O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-26(25(37)18-16-17-20-42-23(2)36)43-22-24(35-29(40)30(31,32)33)28(39)34-21-27(38)41-3/h13-15,19,24-26,37H,4-12,16-18,20-22H2,1-3H3,(H,34,39)(H,35,40)/t24?,25-,26+/m1/s1
• InChIKey: QXZJLKKVTSRENY-KBEVGPIXSA-N
• XLogP: 5.16
• TPSA: 131.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.79
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(5R,6S)-1-acetyloxy-5-hydroxyicosa-7,9-dien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate?

The IUPAC name of methyl 2-[[3-[(5R,6S)-1-acetyloxy-5-hydroxyicosa-7,9-dien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate (CID 54252858) is methyl 2-[[3-[(5R,6S)-1-acetyloxy-5-hydroxyicosa-7,9-dien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate.

What is the SMILES notation for methyl 2-[[3-[(5R,6S)-1-acetyloxy-5-hydroxyicosa-7,9-dien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate?

The canonical SMILES for methyl 2-[[3-[(5R,6S)-1-acetyloxy-5-hydroxyicosa-7,9-dien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate is CCCCCCCCCCC=CC=C[C@H](SCC(NC(=O)C(F)(F)F)C(=O)NCC(=O)OC)[C@H](O)CCCCOC(C)=O.

What is the InChIKey of methyl 2-[[3-[(5R,6S)-1-acetyloxy-5-hydroxyicosa-7,9-dien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate?

The InChIKey is QXZJLKKVTSRENY-KBEVGPIXSA-N. The full InChI is InChI=1S/C30H49F3N2O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-26(25(37)18-16-17-20-42-23(2)36)43-22-24(35-29(40)30(31,32)33)28(39)34-21-27(38)41-3/h13-15,19,24-26,37H,4-12,16-18,20-22H2,1-3H3,(H,34,39)(H,35,40)/t24?,25-,26+/m1/s1.

What are the key properties of methyl 2-[[3-[(5R,6S)-1-acetyloxy-5-hydroxyicosa-7,9-dien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate?

methyl 2-[[3-[(5R,6S)-1-acetyloxy-5-hydroxyicosa-7,9-dien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate has a molecular weight of 638.79 g/mol, XLogP of 5.16, 24 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-[(5R,6S)-1-acetyloxy-5-hydroxyicosa-7,9-dien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate is sourced from PubChem (CID 54252858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).