(2S)-2-[(4-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C30H35FN2O3 — CID 100516282

IUPAC(2S)-2-[(4-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1
InChIInChI=1S/C30H35FN2O3/c1-20(2)32-30(35)27(17-24-9-7-6-8-10-24)33(18-25-11-13-26(31)14-12-25)29(34)19-36-28-16-21(3)15-22(4)23(28)5/h6-16,20,27H,17-19H2,1-5H3,(H,32,35)/t27-/m0/s1
InChIKeyMHSYHJTXYDMLET-MHZLTWQESA-N
MW490.62 g/mol
LogP5.29
Rot. Bonds10

About (2S)-2-[(4-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[(4-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100516282) has the molecular formula C30H35FN2O3 and a molecular weight of 490.62 g/mol. Its IUPAC name is (2S)-2-[(4-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID100516282
Molecular FormulaC30H35FN2O3
Molecular Weight490.62 g/mol
Exact Mass490.26
IUPAC Name(2S)-2-[(4-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1
InChIInChI=1S/C30H35FN2O3/c1-20(2)32-30(35)27(17-24-9-7-6-8-10-24)33(18-25-11-13-26(31)14-12-25)29(34)19-36-28-16-21(3)15-22(4)23(28)5/h6-16,20,27H,17-19H2,1-5H3,(H,32,35)/t27-/m0/s1
InChIKeyMHSYHJTXYDMLET-MHZLTWQESA-N
XLogP5.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133228340
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100515670
(2R)-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100549575
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257185
(2S)-2-[benzyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100740777
2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195360
(2R)-2-[(4-fluorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100517429
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133233747
2-[(4-bromophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257930
2-[benzyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-butan-2-ylbutanamide
CID 132709845
2-[(4-bromophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257607
2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132614353

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[(4-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100516282) is (2S)-2-[(4-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(4-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(4-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1.
What is the InChIKey of (2S)-2-[(4-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is MHSYHJTXYDMLET-MHZLTWQESA-N. The full InChI is InChI=1S/C30H35FN2O3/c1-20(2)32-30(35)27(17-24-9-7-6-8-10-24)33(18-25-11-13-26(31)14-12-25)29(34)19-36-28-16-21(3)15-22(4)23(28)5/h6-16,20,27H,17-19H2,1-5H3,(H,32,35)/t27-/m0/s1.
What are the key properties of (2S)-2-[(4-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2S)-2-[(4-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 490.62 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100516282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).