(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide

C25H33FN2O2 — CID 100714578

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)ccc1C
InChIInChI=1S/C25H33FN2O2/c1-6-19(5)27-25(30)23(7-2)28(16-20-10-12-22(26)13-11-20)24(29)15-21-14-17(3)8-9-18(21)4/h8-14,19,23H,6-7,15-16H2,1-5H3,(H,27,30)/t19-,23-/m0/s1
InChIKeyOWJRSIVJODUQAW-CVDCTZTESA-N
MW412.55 g/mol
LogP4.71
Rot. Bonds9

About (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide (PubChem CID 100714578) has the molecular formula C25H33FN2O2 and a molecular weight of 412.55 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
PubChem CID100714578
Molecular FormulaC25H33FN2O2
Molecular Weight412.55 g/mol
Exact Mass412.25
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)ccc1C
InChIInChI=1S/C25H33FN2O2/c1-6-19(5)27-25(30)23(7-2)28(16-20-10-12-22(26)13-11-20)24(29)15-21-14-17(3)8-9-18(21)4/h8-14,19,23H,6-7,15-16H2,1-5H3,(H,27,30)/t19-,23-/m0/s1
InChIKeyOWJRSIVJODUQAW-CVDCTZTESA-N
XLogP4.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100687714
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100676751
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100676740
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100716442
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100711013
(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-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100712783
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100713305
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100677108
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133228347
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
CID 100709385
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100716275

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide (CID 100714578) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)ccc1C.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The InChIKey is OWJRSIVJODUQAW-CVDCTZTESA-N. The full InChI is InChI=1S/C25H33FN2O2/c1-6-19(5)27-25(30)23(7-2)28(16-20-10-12-22(26)13-11-20)24(29)15-21-14-17(3)8-9-18(21)4/h8-14,19,23H,6-7,15-16H2,1-5H3,(H,27,30)/t19-,23-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide has a molecular weight of 412.55 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 100714578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).