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

C30H35ClN2O6S — CID 11353769

IUPAC3-[2-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid
SMILESCOc1cccc([C@H]2O[C@H](CCc3nc(CCC(=O)O)cs3)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C30H35ClN2O6S/c1-30(2,3)17-33-22-11-9-18(31)15-21(22)27(20-7-6-8-23(37-4)28(20)38-5)39-24(29(33)36)12-13-25-32-19(16-40-25)10-14-26(34)35/h6-9,11,15-16,24,27H,10,12-14,17H2,1-5H3,(H,34,35)/t24-,27-/m1/s1
InChIKeyMICKCSZTARMFRY-SHQCIBLASA-N
MW587.14 g/mol
LogP6.33
Rot. Bonds10

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

3-[2-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 11353769) has the molecular formula C30H35ClN2O6S and a molecular weight of 587.14 g/mol. Its IUPAC name is 3-[2-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid
PubChem CID11353769
Molecular FormulaC30H35ClN2O6S
Molecular Weight587.14 g/mol
Exact Mass586.19
IUPAC Name3-[2-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid
SMILESCOc1cccc([C@H]2O[C@H](CCc3nc(CCC(=O)O)cs3)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C30H35ClN2O6S/c1-30(2,3)17-33-22-11-9-18(31)15-21(22)27(20-7-6-8-23(37-4)28(20)38-5)39-24(29(33)36)12-13-25-32-19(16-40-25)10-14-26(34)35/h6-9,11,15-16,24,27H,10,12-14,17H2,1-5H3,(H,34,35)/t24-,27-/m1/s1
InChIKeyMICKCSZTARMFRY-SHQCIBLASA-N
XLogP6.33
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.14
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid (CID 11353769) is 3-[2-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid is COc1cccc([C@H]2O[C@H](CCc3nc(CCC(=O)O)cs3)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 3-[2-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is MICKCSZTARMFRY-SHQCIBLASA-N. The full InChI is InChI=1S/C30H35ClN2O6S/c1-30(2,3)17-33-22-11-9-18(31)15-21(22)27(20-7-6-8-23(37-4)28(20)38-5)39-24(29(33)36)12-13-25-32-19(16-40-25)10-14-26(34)35/h6-9,11,15-16,24,27H,10,12-14,17H2,1-5H3,(H,34,35)/t24-,27-/m1/s1.
What are the key properties of 3-[2-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid?
3-[2-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 587.14 g/mol, XLogP of 6.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 11353769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).