(5S,6R,7E,9E,11Z,13E,15S)-6-[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid

C25H40N2O6S — CID 118274627

About (5S,6R,7E,9E,11Z,13E,15S)-6-[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid

(5S,6R,7E,9E,11Z,13E,15S)-6-[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid (PubChem CID 118274627) has the molecular formula C25H40N2O6S and a molecular weight of 496.67 g/mol. Its IUPAC name is (5S,6R,7E,9E,11Z,13E,15S)-6-[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid.

Molecular Properties

• Compound Name: (5S,6R,7E,9E,11Z,13E,15S)-6-[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid
• PubChem CID: 118274627
• Molecular Formula: C25H40N2O6S
• Molecular Weight: 496.67 g/mol
• Exact Mass: 496.26
• IUPAC Name: (5S,6R,7E,9E,11Z,13E,15S)-6-[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid
• SMILES: CCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](C(=O)CNC(=O)[C@H](N)CS)[C@@H](O)CCCC(=O)O
• InChI: InChI=1S/C25H40N2O6S/c1-2-3-8-12-19(28)13-9-6-4-5-7-10-14-20(22(29)15-11-16-24(31)32)23(30)17-27-25(33)21(26)18-34/h4-7,9-10,13-14,19-22,28-29,34H,2-3,8,11-12,15-18,26H2,1H3,(H,27,33)(H,31,32)/b6-4-,7-5+,13-9+,14-10+/t19-,20+,21+,22-/m0/s1
• InChIKey: KZMYRLQESTWHHG-NCRQAAKPSA-N
• XLogP: 2.33
• TPSA: 149.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.67
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7E,9E,11Z,13E,15S)-6-[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid?

The IUPAC name of (5S,6R,7E,9E,11Z,13E,15S)-6-[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid (CID 118274627) is (5S,6R,7E,9E,11Z,13E,15S)-6-[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid.

What is the SMILES notation for (5S,6R,7E,9E,11Z,13E,15S)-6-[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid?

The canonical SMILES for (5S,6R,7E,9E,11Z,13E,15S)-6-[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid is CCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](C(=O)CNC(=O)[C@H](N)CS)[C@@H](O)CCCC(=O)O.

What is the InChIKey of (5S,6R,7E,9E,11Z,13E,15S)-6-[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid?

The InChIKey is KZMYRLQESTWHHG-NCRQAAKPSA-N. The full InChI is InChI=1S/C25H40N2O6S/c1-2-3-8-12-19(28)13-9-6-4-5-7-10-14-20(22(29)15-11-16-24(31)32)23(30)17-27-25(33)21(26)18-34/h4-7,9-10,13-14,19-22,28-29,34H,2-3,8,11-12,15-18,26H2,1H3,(H,27,33)(H,31,32)/b6-4-,7-5+,13-9+,14-10+/t19-,20+,21+,22-/m0/s1.

What are the key properties of (5S,6R,7E,9E,11Z,13E,15S)-6-[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid?

(5S,6R,7E,9E,11Z,13E,15S)-6-[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid has a molecular weight of 496.67 g/mol, XLogP of 2.33, 19 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7E,9E,11Z,13E,15S)-6-[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid is sourced from PubChem (CID 118274627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).