4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzoic acid

C28H26N4O3 — CID 10367271

IUPAC4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzoic acid
SMILESN[C@@H](Cc1ccc(C(=O)O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C28H26N4O3/c29-23(14-18-10-12-20(13-11-18)28(34)35)27(33)32-17-22-9-5-4-8-21(22)15-25(32)26-30-16-24(31-26)19-6-2-1-3-7-19/h1-13,16,23,25H,14-15,17,29H2,(H,30,31)(H,34,35)/t23-,25-/m0/s1
InChIKeyCYIMRRSMRAJFEA-ZCYQVOJMSA-N
MW466.54 g/mol
LogP3.97
Rot. Bonds6

About 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzoic acid

4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzoic acid (PubChem CID 10367271) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzoic acid
PubChem CID10367271
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzoic acid
SMILESN[C@@H](Cc1ccc(C(=O)O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C28H26N4O3/c29-23(14-18-10-12-20(13-11-18)28(34)35)27(33)32-17-22-9-5-4-8-21(22)15-25(32)26-30-16-24(31-26)19-6-2-1-3-7-19/h1-13,16,23,25H,14-15,17,29H2,(H,30,31)(H,34,35)/t23-,25-/m0/s1
InChIKeyCYIMRRSMRAJFEA-ZCYQVOJMSA-N
XLogP3.97
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

H-Dmt-Tic-NH-CH2-ImidPh
CID 44451637
2-[4-[2-[5-(cyclopentylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 25025654
2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46845425
(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
4-((S)-2-amino-3-oxo-3-((S)-3-(4-phenyl-1H-imidazol-2-yl)-3,4-dihydroisoquinolin-2(1H)-yl)propyl)-3,5-dimethylbenzamide
CID 10255149
4-((S)-2-amino-3-oxo-3-((S)-2-(4-phenyl-1H-imidazol-2-yl)piperidin-1-yl)propyl)-3,5-dimethylbenzamide
CID 10343492
3-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoic acid
CID 59345567
(S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-((S)-3-(4-phenyl-1H-imidazol-2-yl)-3,4-dihydroisoquinolin-2(1H)-yl)propan-1-one
CID 10479670
4-[(2S)-2-amino-3-[benzyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide
CID 71449607
6-[1-Hydroxy-1-(1H-imidazol-4-yl)-2-methylpropyl)-N-isopropyl-2-naphthamide
CID 9906455
GGTI-2151 free base
CID 9938283

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzoic acid?
The IUPAC name of 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzoic acid (CID 10367271) is 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzoic acid.
What is the SMILES notation for 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzoic acid?
The canonical SMILES for 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzoic acid is N[C@@H](Cc1ccc(C(=O)O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzoic acid?
The InChIKey is CYIMRRSMRAJFEA-ZCYQVOJMSA-N. The full InChI is InChI=1S/C28H26N4O3/c29-23(14-18-10-12-20(13-11-18)28(34)35)27(33)32-17-22-9-5-4-8-21(22)15-25(32)26-30-16-24(31-26)19-6-2-1-3-7-19/h1-13,16,23,25H,14-15,17,29H2,(H,30,31)(H,34,35)/t23-,25-/m0/s1.
What are the key properties of 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzoic acid?
4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzoic acid has a molecular weight of 466.54 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzoic acid is sourced from PubChem (CID 10367271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).