(2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

C28H28N4O2 — CID 11213149

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(O)cc2)nc1-c1ccccc1
InChIInChI=1S/C28H28N4O2/c1-18-26(20-7-3-2-4-8-20)31-27(30-18)25-16-21-9-5-6-10-22(21)17-32(25)28(34)24(29)15-19-11-13-23(33)14-12-19/h2-14,24-25,33H,15-17,29H2,1H3,(H,30,31)/t24-,25-/m0/s1
InChIKeyPHZQHCMEUDDSTI-DQEYMECFSA-N
MW452.56 g/mol
LogP4.29
Rot. Bonds5

About (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

(2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 11213149) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
PubChem CID11213149
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(O)cc2)nc1-c1ccccc1
InChIInChI=1S/C28H28N4O2/c1-18-26(20-7-3-2-4-8-20)31-27(30-18)25-16-21-9-5-6-10-22(21)17-32(25)28(34)24(29)15-19-11-13-23(33)14-12-19/h2-14,24-25,33H,15-17,29H2,1H3,(H,30,31)/t24-,25-/m0/s1
InChIKeyPHZQHCMEUDDSTI-DQEYMECFSA-N
XLogP4.29
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one with MolForge

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Related Compounds

Ufp-502
CID 10345770
Ufp-512
CID 10918703
H-Dmt-Tic-NH-(R)CH(CH2-COOH)-Bid
CID 25033951
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
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
H-Dmt-Aba-Gly-NH-CH2-Bid
CID 11721803
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-methyl-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide
CID 9886826
(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoic acid
CID 10325392

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (CID 11213149) is (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is Cc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(O)cc2)nc1-c1ccccc1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The InChIKey is PHZQHCMEUDDSTI-DQEYMECFSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-18-26(20-7-3-2-4-8-20)31-27(30-18)25-16-21-9-5-6-10-22(21)17-32(25)28(34)24(29)15-19-11-13-23(33)14-12-19/h2-14,24-25,33H,15-17,29H2,1H3,(H,30,31)/t24-,25-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
(2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 452.56 g/mol, XLogP of 4.29, 5 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-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 11213149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).