2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid

C29H31ClN2O8S — CID 59805574

IUPAC2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cccc([C@H]2O[C@H](Cc3nc(C(=O)O)cs3)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C29H31ClN2O8S/c1-16(33)39-15-29(2,3)14-32-21-10-9-17(30)11-19(21)25(18-7-6-8-22(37-4)26(18)38-5)40-23(27(32)34)12-24-31-20(13-41-24)28(35)36/h6-11,13,23,25H,12,14-15H2,1-5H3,(H,35,36)/t23-,25-/m1/s1
InChIKeyXKNORDJXJYKJFB-ILBGXUMGSA-N
MW603.09 g/mol
LogP5.17
Rot. Bonds10

About 2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 59805574) has the molecular formula C29H31ClN2O8S and a molecular weight of 603.09 g/mol. Its IUPAC name is 2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID59805574
Molecular FormulaC29H31ClN2O8S
Molecular Weight603.09 g/mol
Exact Mass602.15
IUPAC Name2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cccc([C@H]2O[C@H](Cc3nc(C(=O)O)cs3)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C29H31ClN2O8S/c1-16(33)39-15-29(2,3)14-32-21-10-9-17(30)11-19(21)25(18-7-6-8-22(37-4)26(18)38-5)40-23(27(32)34)12-24-31-20(13-41-24)28(35)36/h6-11,13,23,25H,12,14-15H2,1-5H3,(H,35,36)/t23-,25-/m1/s1
InChIKeyXKNORDJXJYKJFB-ILBGXUMGSA-N
XLogP5.17
TPSA124.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.09
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid (CID 59805574) is 2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid is COc1cccc([C@H]2O[C@H](Cc3nc(C(=O)O)cs3)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XKNORDJXJYKJFB-ILBGXUMGSA-N. The full InChI is InChI=1S/C29H31ClN2O8S/c1-16(33)39-15-29(2,3)14-32-21-10-9-17(30)11-19(21)25(18-7-6-8-22(37-4)26(18)38-5)40-23(27(32)34)12-24-31-20(13-41-24)28(35)36/h6-11,13,23,25H,12,14-15H2,1-5H3,(H,35,36)/t23-,25-/m1/s1.
What are the key properties of 2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 603.09 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59805574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).