(2S)-2-amino-N-[(5-benzyl-2-phenylmethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid

C34H35F3N2O5 — CID 155526411

IUPAC(2S)-2-amino-N-[(5-benzyl-2-phenylmethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cc(Cc2ccccc2)ccc1OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H34N2O3.C2HF3O2/c1-22-15-28(35)16-23(2)29(22)19-30(33)32(36)34-20-27-18-26(17-24-9-5-3-6-10-24)13-14-31(27)37-21-25-11-7-4-8-12-25;3-2(4,5)1(6)7/h3-16,18,30,35H,17,19-21,33H2,1-2H3,(H,34,36);(H,6,7)/t30-;/m0./s1
InChIKeyZUVAIQJRSZUCJK-CZCBIWLKSA-N
MW608.66 g/mol
LogP6.00
Rot. Bonds10

About (2S)-2-amino-N-[(5-benzyl-2-phenylmethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-N-[(5-benzyl-2-phenylmethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 155526411) has the molecular formula C34H35F3N2O5 and a molecular weight of 608.66 g/mol. Its IUPAC name is (2S)-2-amino-N-[(5-benzyl-2-phenylmethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-N-[(5-benzyl-2-phenylmethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID155526411
Molecular FormulaC34H35F3N2O5
Molecular Weight608.66 g/mol
Exact Mass608.25
IUPAC Name(2S)-2-amino-N-[(5-benzyl-2-phenylmethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cc(Cc2ccccc2)ccc1OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H34N2O3.C2HF3O2/c1-22-15-28(35)16-23(2)29(22)19-30(33)32(36)34-20-27-18-26(17-24-9-5-3-6-10-24)13-14-31(27)37-21-25-11-7-4-8-12-25;3-2(4,5)1(6)7/h3-16,18,30,35H,17,19-21,33H2,1-2H3,(H,34,36);(H,6,7)/t30-;/m0./s1
InChIKeyZUVAIQJRSZUCJK-CZCBIWLKSA-N
XLogP6.00
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.66
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(5-benzyl-2-phenylmethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-N-[(5-benzyl-2-phenylmethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (CID 155526411) is (2S)-2-amino-N-[(5-benzyl-2-phenylmethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-N-[(5-benzyl-2-phenylmethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-N-[(5-benzyl-2-phenylmethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cc(Cc2ccccc2)ccc1OCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-[(5-benzyl-2-phenylmethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZUVAIQJRSZUCJK-CZCBIWLKSA-N. The full InChI is InChI=1S/C32H34N2O3.C2HF3O2/c1-22-15-28(35)16-23(2)29(22)19-30(33)32(36)34-20-27-18-26(17-24-9-5-3-6-10-24)13-14-31(27)37-21-25-11-7-4-8-12-25;3-2(4,5)1(6)7/h3-16,18,30,35H,17,19-21,33H2,1-2H3,(H,34,36);(H,6,7)/t30-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(5-benzyl-2-phenylmethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
(2S)-2-amino-N-[(5-benzyl-2-phenylmethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 608.66 g/mol, XLogP of 6.00, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(5-benzyl-2-phenylmethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155526411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).