3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]-3-hydroxypropanoic acid

C30H35ClN2O8S — CID 23118170

IUPAC3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]-3-hydroxypropanoic acid
SMILESCOc1cccc(C2OC(CCc3nc(C(O)CC(=O)O)cs3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C30H35ClN2O8S/c1-30(2,16-34)15-33-21-9-8-17(31)12-19(21)27(18-6-5-7-23(39-3)28(18)40-4)41-24(29(33)38)10-11-25-32-20(14-42-25)22(35)13-26(36)37/h5-9,12,14,22,24,27,34-35H,10-11,13,15-16H2,1-4H3,(H,36,37)
InChIKeyALTDKQWOXNWLPT-UHFFFAOYSA-N
MW619.14 g/mol
LogP4.79
Rot. Bonds12

About 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]-3-hydroxypropanoic acid

3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]-3-hydroxypropanoic acid (PubChem CID 23118170) has the molecular formula C30H35ClN2O8S and a molecular weight of 619.14 g/mol. Its IUPAC name is 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]-3-hydroxypropanoic acid
PubChem CID23118170
Molecular FormulaC30H35ClN2O8S
Molecular Weight619.14 g/mol
Exact Mass618.18
IUPAC Name3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]-3-hydroxypropanoic acid
SMILESCOc1cccc(C2OC(CCc3nc(C(O)CC(=O)O)cs3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C30H35ClN2O8S/c1-30(2,16-34)15-33-21-9-8-17(31)12-19(21)27(18-6-5-7-23(39-3)28(18)40-4)41-24(29(33)38)10-11-25-32-20(14-42-25)22(35)13-26(36)37/h5-9,12,14,22,24,27,34-35H,10-11,13,15-16H2,1-4H3,(H,36,37)
InChIKeyALTDKQWOXNWLPT-UHFFFAOYSA-N
XLogP4.79
TPSA138.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.14
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]-3-hydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]-3-hydroxypropanoic acid?
The IUPAC name of 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]-3-hydroxypropanoic acid (CID 23118170) is 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]-3-hydroxypropanoic acid.
What is the SMILES notation for 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]-3-hydroxypropanoic acid?
The canonical SMILES for 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]-3-hydroxypropanoic acid is COc1cccc(C2OC(CCc3nc(C(O)CC(=O)O)cs3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]-3-hydroxypropanoic acid?
The InChIKey is ALTDKQWOXNWLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O8S/c1-30(2,16-34)15-33-21-9-8-17(31)12-19(21)27(18-6-5-7-23(39-3)28(18)40-4)41-24(29(33)38)10-11-25-32-20(14-42-25)22(35)13-26(36)37/h5-9,12,14,22,24,27,34-35H,10-11,13,15-16H2,1-4H3,(H,36,37).
What are the key properties of 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]-3-hydroxypropanoic acid?
3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]-3-hydroxypropanoic acid has a molecular weight of 619.14 g/mol, XLogP of 4.79, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]-3-hydroxypropanoic acid is sourced from PubChem (CID 23118170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).