ethyl (2S)-2-[[5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate

C29H32N2O4 — CID 67713885

IUPACethyl (2S)-2-[[5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate
SMILESCCOC(=O)[C@H](CCc1ccccc1)NC1COc2ccccc2N(Cc2ccc(C)cc2)C1=O
InChIInChI=1S/C29H32N2O4/c1-3-34-29(33)24(18-17-22-9-5-4-6-10-22)30-25-20-35-27-12-8-7-11-26(27)31(28(25)32)19-23-15-13-21(2)14-16-23/h4-16,24-25,30H,3,17-20H2,1-2H3/t24-,25?/m0/s1
InChIKeyWNXOJJJAPSUABP-SKCDSABHSA-N
MW472.59 g/mol
LogP4.44
Rot. Bonds9

About ethyl (2S)-2-[[5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate

ethyl (2S)-2-[[5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate (PubChem CID 67713885) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is ethyl (2S)-2-[[5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate
PubChem CID67713885
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Nameethyl (2S)-2-[[5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate
SMILESCCOC(=O)[C@H](CCc1ccccc1)NC1COc2ccccc2N(Cc2ccc(C)cc2)C1=O
InChIInChI=1S/C29H32N2O4/c1-3-34-29(33)24(18-17-22-9-5-4-6-10-22)30-25-20-35-27-12-8-7-11-26(27)31(28(25)32)19-23-15-13-21(2)14-16-23/h4-16,24-25,30H,3,17-20H2,1-2H3/t24-,25?/m0/s1
InChIKeyWNXOJJJAPSUABP-SKCDSABHSA-N
XLogP4.44
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2S)-2-[[5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate with MolForge

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Related Compounds

2-[(3S)-3-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;hydrochloride
CID 70046819
(2S)-2-[[5-[(4-aminophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid
CID 67713999
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
(2S)-2-[[(3S)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid
CID 22870560
(2S)-2-[[(3S)-5-[[4-(dimethylamino)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid
CID 22870553
2-[7-chloro-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
CID 70046543
2-[3-[[(2S)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
CID 70044355
2-[3-[[(2S)-10-amino-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
CID 70425933
2-[3-[[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
CID 70047018
2-[(3S)-3-[(4-cycloheptyl-1-ethoxy-1-oxobutan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
CID 54355071
2-[(3S)-3-[[(2S)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
CID 54172920
2-[3-[[(2S)-10-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
CID 70045092

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate?
The IUPAC name of ethyl (2S)-2-[[5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate (CID 67713885) is ethyl (2S)-2-[[5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[[5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate?
The canonical SMILES for ethyl (2S)-2-[[5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate is CCOC(=O)[C@H](CCc1ccccc1)NC1COc2ccccc2N(Cc2ccc(C)cc2)C1=O.
What is the InChIKey of ethyl (2S)-2-[[5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate?
The InChIKey is WNXOJJJAPSUABP-SKCDSABHSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-3-34-29(33)24(18-17-22-9-5-4-6-10-22)30-25-20-35-27-12-8-7-11-26(27)31(28(25)32)19-23-15-13-21(2)14-16-23/h4-16,24-25,30H,3,17-20H2,1-2H3/t24-,25?/m0/s1.
What are the key properties of ethyl (2S)-2-[[5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate?
ethyl (2S)-2-[[5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate has a molecular weight of 472.59 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate is sourced from PubChem (CID 67713885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).