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

C28H30ClN3O8S — CID 10210906

IUPAC2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cccc([C@H]2O[C@H](CC(=O)Nc3nc(C(=O)O)cs3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C28H30ClN3O8S/c1-28(2,14-33)13-32-19-9-8-15(29)10-17(19)23(16-6-5-7-20(38-3)24(16)39-4)40-21(25(32)35)11-22(34)31-27-30-18(12-41-27)26(36)37/h5-10,12,21,23,33H,11,13-14H2,1-4H3,(H,36,37)(H,30,31,34)/t21-,23-/m1/s1
InChIKeyLTJWTRNHQNJXLR-FYYLOGMGSA-N
MW604.08 g/mol
LogP4.38
Rot. Bonds10

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

2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 10210906) has the molecular formula C28H30ClN3O8S and a molecular weight of 604.08 g/mol. Its IUPAC name is 2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1,3-thiazole-4-carboxylic acid
PubChem CID10210906
Molecular FormulaC28H30ClN3O8S
Molecular Weight604.08 g/mol
Exact Mass603.14
IUPAC Name2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cccc([C@H]2O[C@H](CC(=O)Nc3nc(C(=O)O)cs3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C28H30ClN3O8S/c1-28(2,14-33)13-32-19-9-8-15(29)10-17(19)23(16-6-5-7-20(38-3)24(16)39-4)40-21(25(32)35)11-22(34)31-27-30-18(12-41-27)26(36)37/h5-10,12,21,23,33H,11,13-14H2,1-4H3,(H,36,37)(H,30,31,34)/t21-,23-/m1/s1
InChIKeyLTJWTRNHQNJXLR-FYYLOGMGSA-N
XLogP4.38
TPSA147.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.08
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1,3-thiazole-4-carboxylic acid (CID 10210906) is 2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1,3-thiazole-4-carboxylic acid is COc1cccc([C@H]2O[C@H](CC(=O)Nc3nc(C(=O)O)cs3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LTJWTRNHQNJXLR-FYYLOGMGSA-N. The full InChI is InChI=1S/C28H30ClN3O8S/c1-28(2,14-33)13-32-19-9-8-15(29)10-17(19)23(16-6-5-7-20(38-3)24(16)39-4)40-21(25(32)35)11-22(34)31-27-30-18(12-41-27)26(36)37/h5-10,12,21,23,33H,11,13-14H2,1-4H3,(H,36,37)(H,30,31,34)/t21-,23-/m1/s1.
What are the key properties of 2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1,3-thiazole-4-carboxylic acid?
2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 604.08 g/mol, XLogP of 4.38, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 10210906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).