(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid

C37H47F2NO9 — CID 6321035

About (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid

(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 6321035) has the molecular formula C37H47F2NO9 and a molecular weight of 687.78 g/mol. Its IUPAC name is (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
• PubChem CID: 6321035
• Molecular Formula: C37H47F2NO9
• Molecular Weight: 687.78 g/mol
• Exact Mass: 687.32
• IUPAC Name: (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
• SMILES: CCCCCCCC(=O)CCCCCCC=C[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccc(F)cc2F)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C37H47F2NO9/c1-2-3-4-7-10-13-28(41)14-11-8-5-6-9-12-15-30(37(49,36(47)48)24-33(42)43)34(44)40-32(35(45)46)22-25-16-18-26(19-17-25)29-21-20-27(38)23-31(29)39/h12,15-21,23,30,32,49H,2-11,13-14,22,24H2,1H3,(H,40,44)(H,42,43)(H,45,46)(H,47,48)/t30-,32+,37+/m1/s1
• InChIKey: JVDOGNOKWPGINP-IDOZNTNQSA-N
• XLogP: 6.48
• TPSA: 178.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.78
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-[(2S)-1-[[(1S)-1-carboxy-2-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The IUPAC name of (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 6321035) is (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

What is the SMILES notation for (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The canonical SMILES for (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is CCCCCCCC(=O)CCCCCCC=C[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccc(F)cc2F)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The InChIKey is JVDOGNOKWPGINP-IDOZNTNQSA-N. The full InChI is InChI=1S/C37H47F2NO9/c1-2-3-4-7-10-13-28(41)14-11-8-5-6-9-12-15-30(37(49,36(47)48)24-33(42)43)34(44)40-32(35(45)46)22-25-16-18-26(19-17-25)29-21-20-27(38)23-31(29)39/h12,15-21,23,30,32,49H,2-11,13-14,22,24H2,1H3,(H,40,44)(H,42,43)(H,45,46)(H,47,48)/t30-,32+,37+/m1/s1.

What are the key properties of (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 687.78 g/mol, XLogP of 6.48, 24 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 6321035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).