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

C32H39ClN2O7S — CID 59805644

IUPAC4-[2-[3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-5-yl]butanoic acid
SMILESCOc1cccc([C@H]2O[C@H](CCCc3ncc(CCCC(=O)O)s3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C32H39ClN2O7S/c1-32(2,19-36)18-35-24-15-14-20(33)16-23(24)29(22-9-6-10-25(40-3)30(22)41-4)42-26(31(35)39)11-7-12-27-34-17-21(43-27)8-5-13-28(37)38/h6,9-10,14-17,26,29,36H,5,7-8,11-13,18-19H2,1-4H3,(H,37,38)/t26-,29-/m1/s1
InChIKeyXAGOXJGXMYLQKC-GGXMVOPNSA-N
MW631.19 g/mol
LogP6.08
Rot. Bonds14

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

4-[2-[3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-5-yl]butanoic acid (PubChem CID 59805644) has the molecular formula C32H39ClN2O7S and a molecular weight of 631.19 g/mol. Its IUPAC name is 4-[2-[3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-5-yl]butanoic acid
PubChem CID59805644
Molecular FormulaC32H39ClN2O7S
Molecular Weight631.19 g/mol
Exact Mass630.22
IUPAC Name4-[2-[3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-5-yl]butanoic acid
SMILESCOc1cccc([C@H]2O[C@H](CCCc3ncc(CCCC(=O)O)s3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C32H39ClN2O7S/c1-32(2,19-36)18-35-24-15-14-20(33)16-23(24)29(22-9-6-10-25(40-3)30(22)41-4)42-26(31(35)39)11-7-12-27-34-17-21(43-27)8-5-13-28(37)38/h6,9-10,14-17,26,29,36H,5,7-8,11-13,18-19H2,1-4H3,(H,37,38)/t26-,29-/m1/s1
InChIKeyXAGOXJGXMYLQKC-GGXMVOPNSA-N
XLogP6.08
TPSA118.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.19
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-5-yl]butanoic acid?
The IUPAC name of 4-[2-[3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-5-yl]butanoic acid (CID 59805644) is 4-[2-[3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-5-yl]butanoic acid.
What is the SMILES notation for 4-[2-[3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-5-yl]butanoic acid?
The canonical SMILES for 4-[2-[3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-5-yl]butanoic acid is COc1cccc([C@H]2O[C@H](CCCc3ncc(CCCC(=O)O)s3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 4-[2-[3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-5-yl]butanoic acid?
The InChIKey is XAGOXJGXMYLQKC-GGXMVOPNSA-N. The full InChI is InChI=1S/C32H39ClN2O7S/c1-32(2,19-36)18-35-24-15-14-20(33)16-23(24)29(22-9-6-10-25(40-3)30(22)41-4)42-26(31(35)39)11-7-12-27-34-17-21(43-27)8-5-13-28(37)38/h6,9-10,14-17,26,29,36H,5,7-8,11-13,18-19H2,1-4H3,(H,37,38)/t26-,29-/m1/s1.
What are the key properties of 4-[2-[3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-5-yl]butanoic acid?
4-[2-[3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-5-yl]butanoic acid has a molecular weight of 631.19 g/mol, XLogP of 6.08, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-5-yl]butanoic acid is sourced from PubChem (CID 59805644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).