ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride

C45H54ClN3O6S — CID 158560882

IUPACethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride
SMILESCCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cnc(OC)s1.CCOC(=O)[C@H](C)C[C@H](N)Cc1ccc(-c2ccccc2)cc1.Cl
InChIInChI=1S/C25H28N2O4S.C20H25NO2.ClH/c1-4-31-24(29)17(2)14-21(27-23(28)22-16-26-25(30-3)32-22)15-18-10-12-20(13-11-18)19-8-6-5-7-9-19;1-3-23-20(22)15(2)13-19(21)14-16-9-11-18(12-10-16)17-7-5-4-6-8-17;/h5-13,16-17,21H,4,14-15H2,1-3H3,(H,27,28);4-12,15,19H,3,13-14,21H2,1-2H3;1H/t17-,21+;15-,19+;/m11./s1
InChIKeyQAEWTPSVIALPGA-VICQUHDVSA-N
MW800.46 g/mol
LogP8.98
Rot. Bonds17

About ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride

ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride (PubChem CID 158560882) has the molecular formula C45H54ClN3O6S and a molecular weight of 800.46 g/mol. Its IUPAC name is ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride
PubChem CID158560882
Molecular FormulaC45H54ClN3O6S
Molecular Weight800.46 g/mol
Exact Mass799.34
IUPAC Nameethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride
SMILESCCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cnc(OC)s1.CCOC(=O)[C@H](C)C[C@H](N)Cc1ccc(-c2ccccc2)cc1.Cl
InChIInChI=1S/C25H28N2O4S.C20H25NO2.ClH/c1-4-31-24(29)17(2)14-21(27-23(28)22-16-26-25(30-3)32-22)15-18-10-12-20(13-11-18)19-8-6-5-7-9-19;1-3-23-20(22)15(2)13-19(21)14-16-9-11-18(12-10-16)17-7-5-4-6-8-17;/h5-13,16-17,21H,4,14-15H2,1-3H3,(H,27,28);4-12,15,19H,3,13-14,21H2,1-2H3;1H/t17-,21+;15-,19+;/m11./s1
InChIKeyQAEWTPSVIALPGA-VICQUHDVSA-N
XLogP8.98
TPSA129.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.46
LogP ≤ 58.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride 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

ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 59608216
ethyl (2S,4R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride
CID 127255946
ethyl (2R,4S)-4-[(2-methoxy-1,3-oxazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 59608133
ethyl (2R,4R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate
CID 11722991
ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate
CID 141281932
6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-2-ethoxypyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate
CID 159790668
4-[[(2S,4S)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid;ethyl (4S)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoate;hydrochloride
CID 159906622
methyl 6-[[5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-2-methoxypyrimidine-4-carboxylate
CID 68775909
ethyl (2R,4S)-2-methyl-4-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]-5-(4-phenylphenyl)pentanoate
CID 135973208
ethyl (2R)-2-methyl-4-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]-5-(4-phenylphenyl)pentanoate
CID 137067586
4-[[(2S,4S)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid
CID 122172973
ethyl (2R,4S)-2-methyl-4-[(2-oxo-3H-1,3-oxazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoate
CID 59608259

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride?
The IUPAC name of ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride (CID 158560882) is ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride.
What is the SMILES notation for ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride?
The canonical SMILES for ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride is CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cnc(OC)s1.CCOC(=O)[C@H](C)C[C@H](N)Cc1ccc(-c2ccccc2)cc1.Cl.
What is the InChIKey of ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride?
The InChIKey is QAEWTPSVIALPGA-VICQUHDVSA-N. The full InChI is InChI=1S/C25H28N2O4S.C20H25NO2.ClH/c1-4-31-24(29)17(2)14-21(27-23(28)22-16-26-25(30-3)32-22)15-18-10-12-20(13-11-18)19-8-6-5-7-9-19;1-3-23-20(22)15(2)13-19(21)14-16-9-11-18(12-10-16)17-7-5-4-6-8-17;/h5-13,16-17,21H,4,14-15H2,1-3H3,(H,27,28);4-12,15,19H,3,13-14,21H2,1-2H3;1H/t17-,21+;15-,19+;/m11./s1.
What are the key properties of ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride?
ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride has a molecular weight of 800.46 g/mol, XLogP of 8.98, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride is sourced from PubChem (CID 158560882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).