N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide

C25H33FN2O2S — CID 132715257

IUPACN-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(C)c1
InChIInChI=1S/C25H33FN2O2S/c1-5-19(4)27-25(30)23(6-2)28(15-20-10-12-22(26)13-11-20)24(29)17-31-16-21-9-7-8-18(3)14-21/h7-14,19,23H,5-6,15-17H2,1-4H3,(H,27,30)
InChIKeyFOXVPPPLGNMKTQ-UHFFFAOYSA-N
MW444.62 g/mol
LogP5.09
Rot. Bonds11

About N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide

N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide (PubChem CID 132715257) has the molecular formula C25H33FN2O2S and a molecular weight of 444.62 g/mol. Its IUPAC name is N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
PubChem CID132715257
Molecular FormulaC25H33FN2O2S
Molecular Weight444.62 g/mol
Exact Mass444.22
IUPAC NameN-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(C)c1
InChIInChI=1S/C25H33FN2O2S/c1-5-19(4)27-25(30)23(6-2)28(15-20-10-12-22(26)13-11-20)24(29)17-31-16-21-9-7-8-18(3)14-21/h7-14,19,23H,5-6,15-17H2,1-4H3,(H,27,30)
InChIKeyFOXVPPPLGNMKTQ-UHFFFAOYSA-N
XLogP5.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100652449
2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 132669046
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100667441
(2S)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100708945
(2R)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100708925
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100667504
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100667483
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100667944
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132715282
(2S)-2-[benzyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100641213
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100676740
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100676751

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide?
The IUPAC name of N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide (CID 132715257) is N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide.
What is the SMILES notation for N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide?
The canonical SMILES for N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide is CCC(C)NC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(C)c1.
What is the InChIKey of N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide?
The InChIKey is FOXVPPPLGNMKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O2S/c1-5-19(4)27-25(30)23(6-2)28(15-20-10-12-22(26)13-11-20)24(29)17-31-16-21-9-7-8-18(3)14-21/h7-14,19,23H,5-6,15-17H2,1-4H3,(H,27,30).
What are the key properties of N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide?
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide has a molecular weight of 444.62 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide is sourced from PubChem (CID 132715257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).