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

C32H41ClN2O8 — CID 10908260

IUPAC3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]propanoic acid
SMILESCOc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CCC(=O)O)CC3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C32H41ClN2O8/c1-32(2,19-36)18-35-24-10-9-21(33)16-23(24)29(22-6-5-7-25(41-3)30(22)42-4)43-26(31(35)40)17-27(37)34-14-12-20(13-15-34)8-11-28(38)39/h5-7,9-10,16,20,26,29,36H,8,11-15,17-19H2,1-4H3,(H,38,39)/t26-,29-/m1/s1
InChIKeyIXOZUHCLABVHKZ-GGXMVOPNSA-N
MW617.14 g/mol
LogP4.69
Rot. Bonds11

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

3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]propanoic acid (PubChem CID 10908260) has the molecular formula C32H41ClN2O8 and a molecular weight of 617.14 g/mol. Its IUPAC name is 3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]propanoic acid
PubChem CID10908260
Molecular FormulaC32H41ClN2O8
Molecular Weight617.14 g/mol
Exact Mass616.26
IUPAC Name3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]propanoic acid
SMILESCOc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CCC(=O)O)CC3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C32H41ClN2O8/c1-32(2,19-36)18-35-24-10-9-21(33)16-23(24)29(22-6-5-7-25(41-3)30(22)42-4)43-26(31(35)40)17-27(37)34-14-12-20(13-15-34)8-11-28(38)39/h5-7,9-10,16,20,26,29,36H,8,11-15,17-19H2,1-4H3,(H,38,39)/t26-,29-/m1/s1
InChIKeyIXOZUHCLABVHKZ-GGXMVOPNSA-N
XLogP4.69
TPSA125.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.14
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]propanoic acid (CID 10908260) is 3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]propanoic acid is COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CCC(=O)O)CC3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]propanoic acid?
The InChIKey is IXOZUHCLABVHKZ-GGXMVOPNSA-N. The full InChI is InChI=1S/C32H41ClN2O8/c1-32(2,19-36)18-35-24-10-9-21(33)16-23(24)29(22-6-5-7-25(41-3)30(22)42-4)43-26(31(35)40)17-27(37)34-14-12-20(13-15-34)8-11-28(38)39/h5-7,9-10,16,20,26,29,36H,8,11-15,17-19H2,1-4H3,(H,38,39)/t26-,29-/m1/s1.
What are the key properties of 3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]propanoic acid?
3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]propanoic acid has a molecular weight of 617.14 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 10908260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).