ethyl (2R)-2-[[(3S)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride

C30H33ClN2O6 — CID 70045199

IUPACethyl (2R)-2-[[(3S)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride
SMILESCCOC(=O)[C@@H](CCc1ccccc1)N[C@H]1COc2ccccc2N(CC(=O)OCc2ccccc2)C1=O.Cl
InChIInChI=1S/C30H32N2O6.ClH/c1-2-36-30(35)24(18-17-22-11-5-3-6-12-22)31-25-21-37-27-16-10-9-15-26(27)32(29(25)34)19-28(33)38-20-23-13-7-4-8-14-23;/h3-16,24-25,31H,2,17-21H2,1H3;1H/t24-,25+;/m1./s1
InChIKeyGJZPVXKARBPIJY-KGQXAQPSSA-N
MW553.06 g/mol
LogP4.10
Rot. Bonds11

About ethyl (2R)-2-[[(3S)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride

ethyl (2R)-2-[[(3S)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride (PubChem CID 70045199) has the molecular formula C30H33ClN2O6 and a molecular weight of 553.06 g/mol. Its IUPAC name is ethyl (2R)-2-[[(3S)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2R)-2-[[(3S)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride
PubChem CID70045199
Molecular FormulaC30H33ClN2O6
Molecular Weight553.06 g/mol
Exact Mass552.20
IUPAC Nameethyl (2R)-2-[[(3S)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride
SMILESCCOC(=O)[C@@H](CCc1ccccc1)N[C@H]1COc2ccccc2N(CC(=O)OCc2ccccc2)C1=O.Cl
InChIInChI=1S/C30H32N2O6.ClH/c1-2-36-30(35)24(18-17-22-11-5-3-6-12-22)31-25-21-37-27-16-10-9-15-26(27)32(29(25)34)19-28(33)38-20-23-13-7-4-8-14-23;/h3-16,24-25,31H,2,17-21H2,1H3;1H/t24-,25+;/m1./s1
InChIKeyGJZPVXKARBPIJY-KGQXAQPSSA-N
XLogP4.10
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.06
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (2R)-2-[[(3S)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[(3S)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride?
The IUPAC name of ethyl (2R)-2-[[(3S)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride (CID 70045199) is ethyl (2R)-2-[[(3S)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride.
What is the SMILES notation for ethyl (2R)-2-[[(3S)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride?
The canonical SMILES for ethyl (2R)-2-[[(3S)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride is CCOC(=O)[C@@H](CCc1ccccc1)N[C@H]1COc2ccccc2N(CC(=O)OCc2ccccc2)C1=O.Cl.
What is the InChIKey of ethyl (2R)-2-[[(3S)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride?
The InChIKey is GJZPVXKARBPIJY-KGQXAQPSSA-N. The full InChI is InChI=1S/C30H32N2O6.ClH/c1-2-36-30(35)24(18-17-22-11-5-3-6-12-22)31-25-21-37-27-16-10-9-15-26(27)32(29(25)34)19-28(33)38-20-23-13-7-4-8-14-23;/h3-16,24-25,31H,2,17-21H2,1H3;1H/t24-,25+;/m1./s1.
What are the key properties of ethyl (2R)-2-[[(3S)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride?
ethyl (2R)-2-[[(3S)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride has a molecular weight of 553.06 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[(3S)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride is sourced from PubChem (CID 70045199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).