methyl 3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-hydroxypiperidin-4-yl]propanoate

C33H43ClN2O10 — CID 71197461

About methyl 3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-hydroxypiperidin-4-yl]propanoate

methyl 3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-hydroxypiperidin-4-yl]propanoate (PubChem CID 71197461) has the molecular formula C33H43ClN2O10 and a molecular weight of 663.16 g/mol. Its IUPAC name is methyl 3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-hydroxypiperidin-4-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-hydroxypiperidin-4-yl]propanoate
• PubChem CID: 71197461
• Molecular Formula: C33H43ClN2O10
• Molecular Weight: 663.16 g/mol
• Exact Mass: 662.26
• IUPAC Name: methyl 3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-hydroxypiperidin-4-yl]propanoate
• SMILES: COC(=O)CCC1(O)CCN(C(=O)C[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3N(CC(C)(CO)CO)C2=O)CC1
• InChI: InChI=1S/C33H43ClN2O10/c1-32(19-37,20-38)18-36-24-9-8-21(34)16-23(24)29(22-6-5-7-25(43-2)30(22)45-4)46-26(31(36)41)17-27(39)35-14-12-33(42,13-15-35)11-10-28(40)44-3/h5-9,16,26,29,37-38,42H,10-15,17-20H2,1-4H3/t26-,29-/m1/s1
• InChIKey: WJPWCRIGDQKDDQ-GGXMVOPNSA-N
• XLogP: 2.87
• TPSA: 155.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.16
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-hydroxypiperidin-4-yl]propanoate?

The IUPAC name of methyl 3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-hydroxypiperidin-4-yl]propanoate (CID 71197461) is methyl 3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-hydroxypiperidin-4-yl]propanoate.

What is the SMILES notation for methyl 3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-hydroxypiperidin-4-yl]propanoate?

The canonical SMILES for methyl 3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-hydroxypiperidin-4-yl]propanoate is COC(=O)CCC1(O)CCN(C(=O)C[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3N(CC(C)(CO)CO)C2=O)CC1.

What is the InChIKey of methyl 3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-hydroxypiperidin-4-yl]propanoate?

The InChIKey is WJPWCRIGDQKDDQ-GGXMVOPNSA-N. The full InChI is InChI=1S/C33H43ClN2O10/c1-32(19-37,20-38)18-36-24-9-8-21(34)16-23(24)29(22-6-5-7-25(43-2)30(22)45-4)46-26(31(36)41)17-27(39)35-14-12-33(42,13-15-35)11-10-28(40)44-3/h5-9,16,26,29,37-38,42H,10-15,17-20H2,1-4H3/t26-,29-/m1/s1.

What are the key properties of methyl 3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-hydroxypiperidin-4-yl]propanoate?

methyl 3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-hydroxypiperidin-4-yl]propanoate has a molecular weight of 663.16 g/mol, XLogP of 2.87, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-hydroxypiperidin-4-yl]propanoate is sourced from PubChem (CID 71197461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).