(2S)-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C24H31FN2O2 — CID 100724966

IUPAC(2S)-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1cc(C)cc(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)c1
InChIInChI=1S/C24H31FN2O2/c1-16(2)14-26-24(29)19(5)27(15-21-8-6-7-9-22(21)25)23(28)13-20-11-17(3)10-18(4)12-20/h6-12,16,19H,13-15H2,1-5H3,(H,26,29)/t19-/m0/s1
InChIKeyMUIHWSYTPBFIBP-IBGZPJMESA-N
MW398.52 g/mol
LogP4.17
Rot. Bonds8

About (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

(2S)-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100724966) has the molecular formula C24H31FN2O2 and a molecular weight of 398.52 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID100724966
Molecular FormulaC24H31FN2O2
Molecular Weight398.52 g/mol
Exact Mass398.24
IUPAC Name(2S)-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1cc(C)cc(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)c1
InChIInChI=1S/C24H31FN2O2/c1-16(2)14-26-24(29)19(5)27(15-21-8-6-7-9-22(21)25)23(28)13-20-11-17(3)10-18(4)12-20/h6-12,16,19H,13-15H2,1-5H3,(H,26,29)/t19-/m0/s1
InChIKeyMUIHWSYTPBFIBP-IBGZPJMESA-N
XLogP4.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100719359
(2S)-N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100565173
N-cyclohexyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133261635
2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211577
(2S)-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100723507
2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132716625
(2R)-2-[(2-fluorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)propanamide
CID 100719250
2-[(2-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-N-(2-methylpropyl)propanamide
CID 133204405
(2R)-2-[(2-fluorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100719141
(2R)-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100722840
(2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100723367
2-[(4-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132705644

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 100724966) is (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is Cc1cc(C)cc(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)c1.
What is the InChIKey of (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is MUIHWSYTPBFIBP-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31FN2O2/c1-16(2)14-26-24(29)19(5)27(15-21-8-6-7-9-22(21)25)23(28)13-20-11-17(3)10-18(4)12-20/h6-12,16,19H,13-15H2,1-5H3,(H,26,29)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
(2S)-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 398.52 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100724966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).