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

C29H32N4O2 — CID 71454964

IUPAC(2S)-2-amino-N-benzyl-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N(Cc1ccccc1)[C@@H](C)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C29H32N4O2/c1-19-14-24(34)15-20(2)25(19)16-26(30)29(35)33(18-22-10-6-4-7-11-22)21(3)28-31-17-27(32-28)23-12-8-5-9-13-23/h4-15,17,21,26,34H,16,18,30H2,1-3H3,(H,31,32)/t21-,26-/m0/s1
InChIKeyPVXLGFBXDRYJSA-LVXARBLLSA-N
MW468.60 g/mol
LogP5.06
Rot. Bonds8

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

(2S)-2-amino-N-benzyl-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide (PubChem CID 71454964) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is (2S)-2-amino-N-benzyl-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-benzyl-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide
PubChem CID71454964
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name(2S)-2-amino-N-benzyl-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N(Cc1ccccc1)[C@@H](C)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C29H32N4O2/c1-19-14-24(34)15-20(2)25(19)16-26(30)29(35)33(18-22-10-6-4-7-11-22)21(3)28-31-17-27(32-28)23-12-8-5-9-13-23/h4-15,17,21,26,34H,16,18,30H2,1-3H3,(H,31,32)/t21-,26-/m0/s1
InChIKeyPVXLGFBXDRYJSA-LVXARBLLSA-N
XLogP5.06
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Ufp-502
CID 10345770
Ufp-512
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H-Dmt-Tic-NH-CH2-Imid
CID 44451610
H-Dmt-Tic-NH-CH2-ImidPh
CID 44451637
(S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-((S)-2-(4-phenyl-1H-imidazol-2-yl)piperidin-1-yl)propan-1-one
CID 9909946
2-Amino-3-(4-hydroxy-phenyl)-1-[3-(4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-propan-1-one
CID 9932852
(S)-2-amino-3-(4-hydroxyphenyl)-1-((S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydroisoquinolin-2(1H)-yl)propan-1-one
CID 11213149
2-Amino-1-[3-(5-bromo-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-phenyl)-propan-1-one
CID 11375776
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-N-propan-2-ylpropanamide
CID 57978865
3-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoic acid
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H-Dmt-Aba-Gly-NH-CH2-Bid
CID 11721803

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-benzyl-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide?
The IUPAC name of (2S)-2-amino-N-benzyl-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide (CID 71454964) is (2S)-2-amino-N-benzyl-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-benzyl-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-benzyl-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(Cc1ccccc1)[C@@H](C)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of (2S)-2-amino-N-benzyl-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide?
The InChIKey is PVXLGFBXDRYJSA-LVXARBLLSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-19-14-24(34)15-20(2)25(19)16-26(30)29(35)33(18-22-10-6-4-7-11-22)21(3)28-31-17-27(32-28)23-12-8-5-9-13-23/h4-15,17,21,26,34H,16,18,30H2,1-3H3,(H,31,32)/t21-,26-/m0/s1.
What are the key properties of (2S)-2-amino-N-benzyl-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide?
(2S)-2-amino-N-benzyl-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide has a molecular weight of 468.60 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-benzyl-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide is sourced from PubChem (CID 71454964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).