(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide

C23H28F2N2O2 — CID 100716442

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1F
InChIInChI=1S/C23H28F2N2O2/c1-4-16(3)26-23(29)21(5-2)27(15-17-10-12-19(24)13-11-17)22(28)14-18-8-6-7-9-20(18)25/h6-13,16,21H,4-5,14-15H2,1-3H3,(H,26,29)/t16-,21+/m1/s1
InChIKeyINPGMOWHGPEHGD-IERDGZPVSA-N
MW402.49 g/mol
LogP4.23
Rot. Bonds9

About (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide (PubChem CID 100716442) has the molecular formula C23H28F2N2O2 and a molecular weight of 402.49 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
PubChem CID100716442
Molecular FormulaC23H28F2N2O2
Molecular Weight402.49 g/mol
Exact Mass402.21
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1F
InChIInChI=1S/C23H28F2N2O2/c1-4-16(3)26-23(29)21(5-2)27(15-17-10-12-19(24)13-11-17)22(28)14-18-8-6-7-9-20(18)25/h6-13,16,21H,4-5,14-15H2,1-3H3,(H,26,29)/t16-,21+/m1/s1
InChIKeyINPGMOWHGPEHGD-IERDGZPVSA-N
XLogP4.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100716094
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100715486
2-[[2-(2-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
CID 132654253
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100712783
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100666838
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100677230
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125087610
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100716275
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100714578
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide
CID 100709483
(2R)-2-[benzyl-[2-(2-fluorophenyl)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100523888
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]butanamide
CID 100697883

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide (CID 100716442) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1F.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The InChIKey is INPGMOWHGPEHGD-IERDGZPVSA-N. The full InChI is InChI=1S/C23H28F2N2O2/c1-4-16(3)26-23(29)21(5-2)27(15-17-10-12-19(24)13-11-17)22(28)14-18-8-6-7-9-20(18)25/h6-13,16,21H,4-5,14-15H2,1-3H3,(H,26,29)/t16-,21+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide has a molecular weight of 402.49 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 100716442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).