ethyl 2-[[[(3S,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-methylcarbamoyl]amino]acetate

C28H27Cl2N3O5 — CID 139908756

IUPACethyl 2-[[[(3S,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-methylcarbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(C)[C@H]1O[C@H](c2ccccc2Cl)c2cc(Cl)ccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C28H27Cl2N3O5/c1-3-37-24(34)16-31-28(36)32(2)27-26(35)33(17-18-9-5-4-6-10-18)23-14-13-19(29)15-21(23)25(38-27)20-11-7-8-12-22(20)30/h4-15,25,27H,3,16-17H2,1-2H3,(H,31,36)/t25-,27+/m1/s1
InChIKeyQZDZZRYKBSPOIU-VPUSJEBWSA-N
MW556.45 g/mol
LogP5.18
Rot. Bonds7

About ethyl 2-[[[(3S,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-methylcarbamoyl]amino]acetate

ethyl 2-[[[(3S,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-methylcarbamoyl]amino]acetate (PubChem CID 139908756) has the molecular formula C28H27Cl2N3O5 and a molecular weight of 556.45 g/mol. Its IUPAC name is ethyl 2-[[[(3S,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-methylcarbamoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[[(3S,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-methylcarbamoyl]amino]acetate
PubChem CID139908756
Molecular FormulaC28H27Cl2N3O5
Molecular Weight556.45 g/mol
Exact Mass555.13
IUPAC Nameethyl 2-[[[(3S,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-methylcarbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(C)[C@H]1O[C@H](c2ccccc2Cl)c2cc(Cl)ccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C28H27Cl2N3O5/c1-3-37-24(34)16-31-28(36)32(2)27-26(35)33(17-18-9-5-4-6-10-18)23-14-13-19(29)15-21(23)25(38-27)20-11-7-8-12-22(20)30/h4-15,25,27H,3,16-17H2,1-2H3,(H,31,36)/t25-,27+/m1/s1
InChIKeyQZDZZRYKBSPOIU-VPUSJEBWSA-N
XLogP5.18
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.45
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[[(3S,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-methylcarbamoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[(3R,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propanoate
CID 139908745
benzyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 11027785
ethyl (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-ylidene]acetate
CID 10862982
phenyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 11733969
ethyl 2-[7-chloro-5-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 68916406
2-amino-2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid
CID 67604565
4-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]naphthalene-1-carboxylic acid
CID 151809060
ethyl 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-(3-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 68987930
propan-2-yl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 11016285
ethyl 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate;hydrochloride
CID 68989879
ethyl 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate;hydrochloride
CID 68989884
ethyl 2-[(3S,5R)-5-[3-[3-[bis(3-phenylpropyl)amino]propoxy]-2-methoxyphenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 68987202

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(3S,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-methylcarbamoyl]amino]acetate?
The IUPAC name of ethyl 2-[[[(3S,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-methylcarbamoyl]amino]acetate (CID 139908756) is ethyl 2-[[[(3S,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-methylcarbamoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[[(3S,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-methylcarbamoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[[(3S,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-methylcarbamoyl]amino]acetate is CCOC(=O)CNC(=O)N(C)[C@H]1O[C@H](c2ccccc2Cl)c2cc(Cl)ccc2N(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl 2-[[[(3S,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-methylcarbamoyl]amino]acetate?
The InChIKey is QZDZZRYKBSPOIU-VPUSJEBWSA-N. The full InChI is InChI=1S/C28H27Cl2N3O5/c1-3-37-24(34)16-31-28(36)32(2)27-26(35)33(17-18-9-5-4-6-10-18)23-14-13-19(29)15-21(23)25(38-27)20-11-7-8-12-22(20)30/h4-15,25,27H,3,16-17H2,1-2H3,(H,31,36)/t25-,27+/m1/s1.
What are the key properties of ethyl 2-[[[(3S,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-methylcarbamoyl]amino]acetate?
ethyl 2-[[[(3S,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-methylcarbamoyl]amino]acetate has a molecular weight of 556.45 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[(3S,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-methylcarbamoyl]amino]acetate is sourced from PubChem (CID 139908756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).