benzyl (2S)-4-cyclohexyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoate

C32H42N2O6 — CID 70047671

About benzyl (2S)-4-cyclohexyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoate

benzyl (2S)-4-cyclohexyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoate (PubChem CID 70047671) has the molecular formula C32H42N2O6 and a molecular weight of 550.70 g/mol. Its IUPAC name is benzyl (2S)-4-cyclohexyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoate.

Molecular Properties

• Compound Name: benzyl (2S)-4-cyclohexyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoate
• PubChem CID: 70047671
• Molecular Formula: C32H42N2O6
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.30
• IUPAC Name: benzyl (2S)-4-cyclohexyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoate
• SMILES: CC(C)(C)OC(=O)CN1C(=O)C(N[C@@H](CCC2CCCCC2)C(=O)OCc2ccccc2)COc2ccccc21
• InChI: InChI=1S/C32H42N2O6/c1-32(2,3)40-29(35)20-34-27-16-10-11-17-28(27)38-22-26(30(34)36)33-25(19-18-23-12-6-4-7-13-23)31(37)39-21-24-14-8-5-9-15-24/h5,8-11,14-17,23,25-26,33H,4,6-7,12-13,18-22H2,1-3H3/t25-,26?/m0/s1
• InChIKey: YMZSJWVIMLAZPU-PMCHYTPCSA-N
• XLogP: 5.18
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-cyclohexyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoate?

The IUPAC name of benzyl (2S)-4-cyclohexyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoate (CID 70047671) is benzyl (2S)-4-cyclohexyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoate.

What is the SMILES notation for benzyl (2S)-4-cyclohexyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoate?

The canonical SMILES for benzyl (2S)-4-cyclohexyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoate is CC(C)(C)OC(=O)CN1C(=O)C(N[C@@H](CCC2CCCCC2)C(=O)OCc2ccccc2)COc2ccccc21.

What is the InChIKey of benzyl (2S)-4-cyclohexyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoate?

The InChIKey is YMZSJWVIMLAZPU-PMCHYTPCSA-N. The full InChI is InChI=1S/C32H42N2O6/c1-32(2,3)40-29(35)20-34-27-16-10-11-17-28(27)38-22-26(30(34)36)33-25(19-18-23-12-6-4-7-13-23)31(37)39-21-24-14-8-5-9-15-24/h5,8-11,14-17,23,25-26,33H,4,6-7,12-13,18-22H2,1-3H3/t25-,26?/m0/s1.

What are the key properties of benzyl (2S)-4-cyclohexyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoate?

benzyl (2S)-4-cyclohexyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoate has a molecular weight of 550.70 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-4-cyclohexyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoate is sourced from PubChem (CID 70047671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).