3-[2-(4-fluorophenyl)ethyl-[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-oxo-4-[2-oxobutyl(2-pyridin-2-ylethyl)amino]butanoic acid

C33H38F2N4O5 — CID 58326599

IUPAC3-[2-(4-fluorophenyl)ethyl-[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-oxo-4-[2-oxobutyl(2-pyridin-2-ylethyl)amino]butanoic acid
SMILESCCC(=O)CN(CCc1ccccn1)C(=O)C(CC(=O)O)N(CCc1ccc(F)cc1)C(=O)CNCCc1ccc(F)cc1
InChIInChI=1S/C33H38F2N4O5/c1-2-29(40)23-38(19-16-28-5-3-4-17-37-28)33(44)30(21-32(42)43)39(20-15-25-8-12-27(35)13-9-25)31(41)22-36-18-14-24-6-10-26(34)11-7-24/h3-13,17,30,36H,2,14-16,18-23H2,1H3,(H,42,43)
InChIKeyHMMIVOISDAMZOF-UHFFFAOYSA-N
MW608.69 g/mol
LogP3.46
Rot. Bonds18

About 3-[2-(4-fluorophenyl)ethyl-[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-oxo-4-[2-oxobutyl(2-pyridin-2-ylethyl)amino]butanoic acid

3-[2-(4-fluorophenyl)ethyl-[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-oxo-4-[2-oxobutyl(2-pyridin-2-ylethyl)amino]butanoic acid (PubChem CID 58326599) has the molecular formula C33H38F2N4O5 and a molecular weight of 608.69 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethyl-[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-oxo-4-[2-oxobutyl(2-pyridin-2-ylethyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethyl-[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-oxo-4-[2-oxobutyl(2-pyridin-2-ylethyl)amino]butanoic acid
PubChem CID58326599
Molecular FormulaC33H38F2N4O5
Molecular Weight608.69 g/mol
Exact Mass608.28
IUPAC Name3-[2-(4-fluorophenyl)ethyl-[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-oxo-4-[2-oxobutyl(2-pyridin-2-ylethyl)amino]butanoic acid
SMILESCCC(=O)CN(CCc1ccccn1)C(=O)C(CC(=O)O)N(CCc1ccc(F)cc1)C(=O)CNCCc1ccc(F)cc1
InChIInChI=1S/C33H38F2N4O5/c1-2-29(40)23-38(19-16-28-5-3-4-17-37-28)33(44)30(21-32(42)43)39(20-15-25-8-12-27(35)13-9-25)31(41)22-36-18-14-24-6-10-26(34)11-7-24/h3-13,17,30,36H,2,14-16,18-23H2,1H3,(H,42,43)
InChIKeyHMMIVOISDAMZOF-UHFFFAOYSA-N
XLogP3.46
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.69
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethyl-[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-oxo-4-[2-oxobutyl(2-pyridin-2-ylethyl)amino]butanoic acid?
The IUPAC name of 3-[2-(4-fluorophenyl)ethyl-[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-oxo-4-[2-oxobutyl(2-pyridin-2-ylethyl)amino]butanoic acid (CID 58326599) is 3-[2-(4-fluorophenyl)ethyl-[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-oxo-4-[2-oxobutyl(2-pyridin-2-ylethyl)amino]butanoic acid.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethyl-[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-oxo-4-[2-oxobutyl(2-pyridin-2-ylethyl)amino]butanoic acid?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethyl-[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-oxo-4-[2-oxobutyl(2-pyridin-2-ylethyl)amino]butanoic acid is CCC(=O)CN(CCc1ccccn1)C(=O)C(CC(=O)O)N(CCc1ccc(F)cc1)C(=O)CNCCc1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethyl-[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-oxo-4-[2-oxobutyl(2-pyridin-2-ylethyl)amino]butanoic acid?
The InChIKey is HMMIVOISDAMZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N4O5/c1-2-29(40)23-38(19-16-28-5-3-4-17-37-28)33(44)30(21-32(42)43)39(20-15-25-8-12-27(35)13-9-25)31(41)22-36-18-14-24-6-10-26(34)11-7-24/h3-13,17,30,36H,2,14-16,18-23H2,1H3,(H,42,43).
What are the key properties of 3-[2-(4-fluorophenyl)ethyl-[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-oxo-4-[2-oxobutyl(2-pyridin-2-ylethyl)amino]butanoic acid?
3-[2-(4-fluorophenyl)ethyl-[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-oxo-4-[2-oxobutyl(2-pyridin-2-ylethyl)amino]butanoic acid has a molecular weight of 608.69 g/mol, XLogP of 3.46, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethyl-[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-oxo-4-[2-oxobutyl(2-pyridin-2-ylethyl)amino]butanoic acid is sourced from PubChem (CID 58326599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).