(3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C36H37N3O4 — CID 45484032

IUPAC(3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1cc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C36H37N3O4/c1-23-18-30(34(40)38-17-16-25-12-14-27(15-13-25)26-8-4-3-5-9-26)19-24(2)31(23)21-32(37)35(41)39-22-29-11-7-6-10-28(29)20-33(39)36(42)43/h3-15,18-19,32-33H,16-17,20-22,37H2,1-2H3,(H,38,40)(H,42,43)/t32-,33-/m0/s1
InChIKeyXFOZSAVZRIOTDF-LQJZCPKCSA-N
MW575.71 g/mol
LogP4.85
Rot. Bonds9

About (3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 45484032) has the molecular formula C36H37N3O4 and a molecular weight of 575.71 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID45484032
Molecular FormulaC36H37N3O4
Molecular Weight575.71 g/mol
Exact Mass575.28
IUPAC Name(3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1cc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C36H37N3O4/c1-23-18-30(34(40)38-17-16-25-12-14-27(15-13-25)26-8-4-3-5-9-26)19-24(2)31(23)21-32(37)35(41)39-22-29-11-7-6-10-28(29)20-33(39)36(42)43/h3-15,18-19,32-33H,16-17,20-22,37H2,1-2H3,(H,38,40)(H,42,43)/t32-,33-/m0/s1
InChIKeyXFOZSAVZRIOTDF-LQJZCPKCSA-N
XLogP4.85
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.71
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Quinaprilat
CID 107994
H-Cdp-ala-Gly-Phe-leu-OH
CID 44439876
H-Cdp-Gly-Gly-Phe-Leu-OH
CID 44439880
(2R,3S)-1-(phenanthrene-3-carbonyl)piperazine-2,3-dicarboxylic Acid
CID 9864550
(2s,3r)-1-(Phenanthren-2-Ylcarbonyl)piperazine-2,3-Dicarboxylic Acid
CID 20811874
3-(aminomethyl)-N-[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
CID 10394326
(2R,4E)-2-[(naphthalen-2-ylcarbonyl)amino]-5-phenylpent-4-enoic acid
CID 45100499
SARS-CoV-2 PLpro Inhibitor, 13
CID 156907183
(S)-2-{[(4R,7S,13S)-13-[(S)-3-(4-Carbamoyl-2,6-dimethyl-phenyl)-2-methyl-propionylamino]-7-(4-fluoro-benzyl)-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triaza-cyclotetradecane-4-carbonyl]-amino}-3-phenyl-propionic acid
CID 25108358
(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 44541641
H-4''-[N-((4''-phenyl)phenethyl)carboxamido]phenylalanine-Tic-Phe-Phe-OH
CID 45484026
H-4''-[N-((4''-phenyl)phenethyl)carboxamido]phenylalanine-Tic-Phe-OH
CID 45484027

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 45484032) is (3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1cc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is XFOZSAVZRIOTDF-LQJZCPKCSA-N. The full InChI is InChI=1S/C36H37N3O4/c1-23-18-30(34(40)38-17-16-25-12-14-27(15-13-25)26-8-4-3-5-9-26)19-24(2)31(23)21-32(37)35(41)39-22-29-11-7-6-10-28(29)20-33(39)36(42)43/h3-15,18-19,32-33H,16-17,20-22,37H2,1-2H3,(H,38,40)(H,42,43)/t32-,33-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 575.71 g/mol, XLogP of 4.85, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 45484032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).