(2S)-2-[(E,2R)-1-[[(1S)-2-[4-[3-(benzylamino)propoxy]phenyl]-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid

C41H58N2O10 — CID 135707746

About (2S)-2-[(E,2R)-1-[[(1S)-2-[4-[3-(benzylamino)propoxy]phenyl]-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid

(2S)-2-[(E,2R)-1-[[(1S)-2-[4-[3-(benzylamino)propoxy]phenyl]-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 135707746) has the molecular formula C41H58N2O10 and a molecular weight of 738.92 g/mol. Its IUPAC name is (2S)-2-[(E,2R)-1-[[(1S)-2-[4-[3-(benzylamino)propoxy]phenyl]-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[(E,2R)-1-[[(1S)-2-[4-[3-(benzylamino)propoxy]phenyl]-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
• PubChem CID: 135707746
• Molecular Formula: C41H58N2O10
• Molecular Weight: 738.92 g/mol
• Exact Mass: 738.41
• IUPAC Name: (2S)-2-[(E,2R)-1-[[(1S)-2-[4-[3-(benzylamino)propoxy]phenyl]-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
• SMILES: CCCCCCCC(=O)CCCCCC/C=C/[C@@H](C(=O)N[C@@H](Cc1ccc(OCCCNCc2ccccc2)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C41H58N2O10/c1-2-3-4-7-13-19-33(44)20-14-8-5-6-9-15-21-35(41(52,40(50)51)29-37(45)46)38(47)43-36(39(48)49)28-31-22-24-34(25-23-31)53-27-16-26-42-30-32-17-11-10-12-18-32/h10-12,15,17-18,21-25,35-36,42,52H,2-9,13-14,16,19-20,26-30H2,1H3,(H,43,47)(H,45,46)(H,48,49)(H,50,51)/b21-15+/t35-,36-,41-/m0/s1
• InChIKey: LYXIXGGUYKSIPC-ZNUXGHHKSA-N
• XLogP: 6.09
• TPSA: 199.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.92
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E,2R)-1-[[(1S)-2-[4-[3-(benzylamino)propoxy]phenyl]-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The IUPAC name of (2S)-2-[(E,2R)-1-[[(1S)-2-[4-[3-(benzylamino)propoxy]phenyl]-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 135707746) is (2S)-2-[(E,2R)-1-[[(1S)-2-[4-[3-(benzylamino)propoxy]phenyl]-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

What is the SMILES notation for (2S)-2-[(E,2R)-1-[[(1S)-2-[4-[3-(benzylamino)propoxy]phenyl]-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The canonical SMILES for (2S)-2-[(E,2R)-1-[[(1S)-2-[4-[3-(benzylamino)propoxy]phenyl]-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is CCCCCCCC(=O)CCCCCC/C=C/[C@@H](C(=O)N[C@@H](Cc1ccc(OCCCNCc2ccccc2)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[(E,2R)-1-[[(1S)-2-[4-[3-(benzylamino)propoxy]phenyl]-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The InChIKey is LYXIXGGUYKSIPC-ZNUXGHHKSA-N. The full InChI is InChI=1S/C41H58N2O10/c1-2-3-4-7-13-19-33(44)20-14-8-5-6-9-15-21-35(41(52,40(50)51)29-37(45)46)38(47)43-36(39(48)49)28-31-22-24-34(25-23-31)53-27-16-26-42-30-32-17-11-10-12-18-32/h10-12,15,17-18,21-25,35-36,42,52H,2-9,13-14,16,19-20,26-30H2,1H3,(H,43,47)(H,45,46)(H,48,49)(H,50,51)/b21-15+/t35-,36-,41-/m0/s1.

What are the key properties of (2S)-2-[(E,2R)-1-[[(1S)-2-[4-[3-(benzylamino)propoxy]phenyl]-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

(2S)-2-[(E,2R)-1-[[(1S)-2-[4-[3-(benzylamino)propoxy]phenyl]-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 738.92 g/mol, XLogP of 6.09, 30 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(E,2R)-1-[[(1S)-2-[4-[3-(benzylamino)propoxy]phenyl]-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 135707746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).