(2S)-2-[(2S)-11-(2-aminoethoxyimino)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid

C38H59N3O10 — CID 6320989

About (2S)-2-[(2S)-11-(2-aminoethoxyimino)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid

(2S)-2-[(2S)-11-(2-aminoethoxyimino)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 6320989) has the molecular formula C38H59N3O10 and a molecular weight of 717.90 g/mol. Its IUPAC name is (2S)-2-[(2S)-11-(2-aminoethoxyimino)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-11-(2-aminoethoxyimino)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
• PubChem CID: 6320989
• Molecular Formula: C38H59N3O10
• Molecular Weight: 717.90 g/mol
• Exact Mass: 717.42
• IUPAC Name: (2S)-2-[(2S)-11-(2-aminoethoxyimino)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
• SMILES: CCCCCCCC(CCCCCCC=C[C@H](C(=O)N[C@@H](Cc1ccc(OCC=C(C)C)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O)=NOCCN
• InChI: InChI=1S/C38H59N3O10/c1-4-5-6-9-12-15-30(41-51-25-23-39)16-13-10-7-8-11-14-17-32(38(49,37(47)48)27-34(42)43)35(44)40-33(36(45)46)26-29-18-20-31(21-19-29)50-24-22-28(2)3/h14,17-22,32-33,49H,4-13,15-16,23-27,39H2,1-3H3,(H,40,44)(H,42,43)(H,45,46)(H,47,48)/t32-,33+,38+/m1/s1
• InChIKey: UDUVVVXZVRJJFY-GQNZDDNNSA-N
• XLogP: 5.64
• TPSA: 218.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 29
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.90
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-11-(2-aminoethoxyimino)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The IUPAC name of (2S)-2-[(2S)-11-(2-aminoethoxyimino)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 6320989) is (2S)-2-[(2S)-11-(2-aminoethoxyimino)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

What is the SMILES notation for (2S)-2-[(2S)-11-(2-aminoethoxyimino)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The canonical SMILES for (2S)-2-[(2S)-11-(2-aminoethoxyimino)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is CCCCCCCC(CCCCCCC=C[C@H](C(=O)N[C@@H](Cc1ccc(OCC=C(C)C)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O)=NOCCN.

What is the InChIKey of (2S)-2-[(2S)-11-(2-aminoethoxyimino)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The InChIKey is UDUVVVXZVRJJFY-GQNZDDNNSA-N. The full InChI is InChI=1S/C38H59N3O10/c1-4-5-6-9-12-15-30(41-51-25-23-39)16-13-10-7-8-11-14-17-32(38(49,37(47)48)27-34(42)43)35(44)40-33(36(45)46)26-29-18-20-31(21-19-29)50-24-22-28(2)3/h14,17-22,32-33,49H,4-13,15-16,23-27,39H2,1-3H3,(H,40,44)(H,42,43)(H,45,46)(H,47,48)/t32-,33+,38+/m1/s1.

What are the key properties of (2S)-2-[(2S)-11-(2-aminoethoxyimino)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

(2S)-2-[(2S)-11-(2-aminoethoxyimino)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 717.90 g/mol, XLogP of 5.64, 29 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S)-11-(2-aminoethoxyimino)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 6320989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).