tert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate;2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid

C71H69Cl2N3O16 — CID 158362045

IUPACtert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate;2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccccc1-c1ccnc(C(=O)O)c1.CCOC(=O)[C@H](O)[C@H](CC(=O)c1cc(-c2ccccc2C(=O)OC(C)(C)C)ccn1)Cc1ccccc1Cl.O=C(C[C@H](Cc1ccccc1Cl)[C@@H](O)C(=O)O)c1cc(-c2ccccc2C(=O)O)ccn1
InChIInChI=1S/C30H32ClNO6.C24H20ClNO6.C17H17NO4/c1-5-37-29(36)27(34)21(16-20-10-6-9-13-24(20)31)18-26(33)25-17-19(14-15-32-25)22-11-7-8-12-23(22)28(35)38-30(2,3)4;25-19-8-4-1-5-15(19)11-16(22(28)24(31)32)13-21(27)20-12-14(9-10-26-20)17-6-2-3-7-18(17)23(29)30;1-17(2,3)22-16(21)13-7-5-4-6-12(13)11-8-9-18-14(10-11)15(19)20/h6-15,17,21,27,34H,5,16,18H2,1-4H3;1-10,12,16,22,28H,11,13H2,(H,29,30)(H,31,32);4-10H,1-3H3,(H,19,20)/t21-,27+;16-,22+;/m00./s1
InChIKeyGTOZTSZVFXWPNL-INOPQPJRSA-N
MW1291.24 g/mol
LogP13.09
Rot. Bonds22

About tert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate;2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid

tert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate;2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid (PubChem CID 158362045) has the molecular formula C71H69Cl2N3O16 and a molecular weight of 1291.24 g/mol. Its IUPAC name is tert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate;2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate;2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid
PubChem CID158362045
Molecular FormulaC71H69Cl2N3O16
Molecular Weight1291.24 g/mol
Exact Mass1289.41
IUPAC Nametert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate;2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccccc1-c1ccnc(C(=O)O)c1.CCOC(=O)[C@H](O)[C@H](CC(=O)c1cc(-c2ccccc2C(=O)OC(C)(C)C)ccn1)Cc1ccccc1Cl.O=C(C[C@H](Cc1ccccc1Cl)[C@@H](O)C(=O)O)c1cc(-c2ccccc2C(=O)O)ccn1
InChIInChI=1S/C30H32ClNO6.C24H20ClNO6.C17H17NO4/c1-5-37-29(36)27(34)21(16-20-10-6-9-13-24(20)31)18-26(33)25-17-19(14-15-32-25)22-11-7-8-12-23(22)28(35)38-30(2,3)4;25-19-8-4-1-5-15(19)11-16(22(28)24(31)32)13-21(27)20-12-14(9-10-26-20)17-6-2-3-7-18(17)23(29)30;1-17(2,3)22-16(21)13-7-5-4-6-12(13)11-8-9-18-14(10-11)15(19)20/h6-15,17,21,27,34H,5,16,18H2,1-4H3;1-10,12,16,22,28H,11,13H2,(H,29,30)(H,31,32);4-10H,1-3H3,(H,19,20)/t21-,27+;16-,22+;/m00./s1
InChIKeyGTOZTSZVFXWPNL-INOPQPJRSA-N
XLogP13.09
TPSA304.07 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001291.24
LogP ≤ 513.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate;2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-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

2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid
CID 134427434
Potassium;6-chloro-3-methylpyridine-2-carboxylate;ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;ethyl 3-methylpyridine-2-carboxylate;3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoic acid;methyl 3-[2-(6-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-2,4-dimethylbenzoate;methyl 3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoate;3-methylpyridine-2-carboxylic acid
CID 157283628
(2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 158420329
Potassium;6-chloro-3-methylpyridine-2-carboxylate;ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 1-hydroxy-3-methylpyridin-1-ium-2-carboxylate;ethyl 3-methylpyridine-2-carboxylate;3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoic acid;methyl 3-[2-(6-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-2,4-dimethylbenzoate;methyl 3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoate;3-methylpyridine-2-carboxylic acid
CID 159942113
(2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(4-methylcyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(4-methylcyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 161785877
tert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate
CID 158362046

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate;2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of tert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate;2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid (CID 158362045) is tert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate;2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for tert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate;2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for tert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate;2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)c1ccccc1-c1ccnc(C(=O)O)c1.CCOC(=O)[C@H](O)[C@H](CC(=O)c1cc(-c2ccccc2C(=O)OC(C)(C)C)ccn1)Cc1ccccc1Cl.O=C(C[C@H](Cc1ccccc1Cl)[C@@H](O)C(=O)O)c1cc(-c2ccccc2C(=O)O)ccn1.
What is the InChIKey of tert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate;2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is GTOZTSZVFXWPNL-INOPQPJRSA-N. The full InChI is InChI=1S/C30H32ClNO6.C24H20ClNO6.C17H17NO4/c1-5-37-29(36)27(34)21(16-20-10-6-9-13-24(20)31)18-26(33)25-17-19(14-15-32-25)22-11-7-8-12-23(22)28(35)38-30(2,3)4;25-19-8-4-1-5-15(19)11-16(22(28)24(31)32)13-21(27)20-12-14(9-10-26-20)17-6-2-3-7-18(17)23(29)30;1-17(2,3)22-16(21)13-7-5-4-6-12(13)11-8-9-18-14(10-11)15(19)20/h6-15,17,21,27,34H,5,16,18H2,1-4H3;1-10,12,16,22,28H,11,13H2,(H,29,30)(H,31,32);4-10H,1-3H3,(H,19,20)/t21-,27+;16-,22+;/m00./s1.
What are the key properties of tert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate;2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid?
tert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate;2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 1291.24 g/mol, XLogP of 13.09, 22 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate;2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 158362045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).