[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate

C26H24FN3O5S — CID 4132140

IUPAC[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate
SMILESNC(=O)CCC(NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C26H24FN3O5S/c27-18-12-10-17(11-13-18)25(33)30-21(14-15-23(28)31)26(34)35-16-24(32)29-20-8-4-5-9-22(20)36-19-6-2-1-3-7-19/h1-13,21H,14-16H2,(H2,28,31)(H,29,32)(H,30,33)
InChIKeyLKTZGJDGZKYHDJ-UHFFFAOYSA-N
MW509.56 g/mol
LogP3.52
Rot. Bonds11

About [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate (PubChem CID 4132140) has the molecular formula C26H24FN3O5S and a molecular weight of 509.56 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate
PubChem CID4132140
Molecular FormulaC26H24FN3O5S
Molecular Weight509.56 g/mol
Exact Mass509.14
IUPAC Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate
SMILESNC(=O)CCC(NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C26H24FN3O5S/c27-18-12-10-17(11-13-18)25(33)30-21(14-15-23(28)31)26(34)35-16-24(32)29-20-8-4-5-9-22(20)36-19-6-2-1-3-7-19/h1-13,21H,14-16H2,(H2,28,31)(H,29,32)(H,30,33)
InChIKeyLKTZGJDGZKYHDJ-UHFFFAOYSA-N
XLogP3.52
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-(4-fluorophenyl)acetate
CID 7759345
[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 2098198
4-[2-oxo-2-(2-phenylsulfanylanilino)ethoxy]benzamide
CID 7931590
(2R)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate
CID 2369526
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-(2-fluorophenoxy)acetate
CID 2358318
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 4-oxopentanoate
CID 8627359
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3,5-dimethylbenzoate
CID 7749615
N-[3-oxo-3-(2-phenylsulfanylanilino)propyl]benzamide
CID 17154606
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-thiophen-3-ylpropanoate
CID 30060515
[2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191240
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-chlorobenzoate
CID 7860058
[2-(2-acetylanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491985

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate (CID 4132140) is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate is NC(=O)CCC(NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate?
The InChIKey is LKTZGJDGZKYHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O5S/c27-18-12-10-17(11-13-18)25(33)30-21(14-15-23(28)31)26(34)35-16-24(32)29-20-8-4-5-9-22(20)36-19-6-2-1-3-7-19/h1-13,21H,14-16H2,(H2,28,31)(H,29,32)(H,30,33).
What are the key properties of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate?
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate has a molecular weight of 509.56 g/mol, XLogP of 3.52, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate is sourced from PubChem (CID 4132140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).