(2S)-5-amino-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-5-oxopentanoic acid

C27H40N2O4 — CID 52922073

IUPAC(2S)-5-amino-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-5-oxopentanoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C27H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)29-24(27(32)33)22-23-25(28)30/h3-4,6-7,9-10,12-13,15-16,18-19,24H,2,5,8,11,14,17,20-23H2,1H3,(H2,28,30)(H,29,31)(H,32,33)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t24-/m0/s1
InChIKeyWBPJNGNLQDHVDT-PJEZTNATSA-N
MW456.63 g/mol
LogP5.30
Rot. Bonds19

About (2S)-5-amino-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-5-oxopentanoic acid (PubChem CID 52922073) has the molecular formula C27H40N2O4 and a molecular weight of 456.63 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-5-oxopentanoic acid
PubChem CID52922073
Molecular FormulaC27H40N2O4
Molecular Weight456.63 g/mol
Exact Mass456.30
IUPAC Name(2S)-5-amino-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-5-oxopentanoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C27H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)29-24(27(32)33)22-23-25(28)30/h3-4,6-7,9-10,12-13,15-16,18-19,24H,2,5,8,11,14,17,20-23H2,1H3,(H2,28,30)(H,29,31)(H,32,33)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t24-/m0/s1
InChIKeyWBPJNGNLQDHVDT-PJEZTNATSA-N
XLogP5.30
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-5-amino-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-5-oxopentanoic acid (CID 52922073) is (2S)-5-amino-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-5-oxopentanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-5-oxopentanoic acid?
The InChIKey is WBPJNGNLQDHVDT-PJEZTNATSA-N. The full InChI is InChI=1S/C27H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)29-24(27(32)33)22-23-25(28)30/h3-4,6-7,9-10,12-13,15-16,18-19,24H,2,5,8,11,14,17,20-23H2,1H3,(H2,28,30)(H,29,31)(H,32,33)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t24-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-5-oxopentanoic acid has a molecular weight of 456.63 g/mol, XLogP of 5.30, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 52922073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).