(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]propanamide

C22H26N4O2 — CID 71453234

IUPAC(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)Cc1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C22H26N4O2/c1-14-9-17(27)10-15(2)18(14)11-19(23)22(28)26(3)13-21-24-12-20(25-21)16-7-5-4-6-8-16/h4-10,12,19,27H,11,13,23H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyJDRDOXLSLNVJBH-IBGZPJMESA-N
MW378.48 g/mol
LogP2.93
Rot. Bonds6

About (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]propanamide

(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]propanamide (PubChem CID 71453234) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]propanamide
PubChem CID71453234
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)Cc1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C22H26N4O2/c1-14-9-17(27)10-15(2)18(14)11-19(23)22(28)26(3)13-21-24-12-20(25-21)16-7-5-4-6-8-16/h4-10,12,19,27H,11,13,23H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyJDRDOXLSLNVJBH-IBGZPJMESA-N
XLogP2.93
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]propanamide?
The IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]propanamide (CID 71453234) is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]propanamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)Cc1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]propanamide?
The InChIKey is JDRDOXLSLNVJBH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N4O2/c1-14-9-17(27)10-15(2)18(14)11-19(23)22(28)26(3)13-21-24-12-20(25-21)16-7-5-4-6-8-16/h4-10,12,19,27H,11,13,23H2,1-3H3,(H,24,25)/t19-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]propanamide?
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]propanamide has a molecular weight of 378.48 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]propanamide is sourced from PubChem (CID 71453234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).