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

C24H26Cl2N2O5 — CID 67604565

IUPAC2-amino-2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid
SMILESCC(=O)C(N)(C(=O)O)[C@@H]1O[C@@H](c2ccccc2Cl)c2cc(Cl)ccc2N(CC(C)(C)C)C1=O
InChIInChI=1S/C24H26Cl2N2O5/c1-13(29)24(27,22(31)32)20-21(30)28(12-23(2,3)4)18-10-9-14(25)11-16(18)19(33-20)15-7-5-6-8-17(15)26/h5-11,19-20H,12,27H2,1-4H3,(H,31,32)/t19-,20+,24?/m0/s1
InChIKeyCKENZVFDXZTWBR-ZPVKFHTISA-N
MW493.39 g/mol
LogP4.23
Rot. Bonds5

About 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

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 (PubChem CID 67604565) has the molecular formula C24H26Cl2N2O5 and a molecular weight of 493.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-amino-2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid
PubChem CID67604565
Molecular FormulaC24H26Cl2N2O5
Molecular Weight493.39 g/mol
Exact Mass492.12
IUPAC Name2-amino-2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid
SMILESCC(=O)C(N)(C(=O)O)[C@@H]1O[C@@H](c2ccccc2Cl)c2cc(Cl)ccc2N(CC(C)(C)C)C1=O
InChIInChI=1S/C24H26Cl2N2O5/c1-13(29)24(27,22(31)32)20-21(30)28(12-23(2,3)4)18-10-9-14(25)11-16(18)19(33-20)15-7-5-6-8-17(15)26/h5-11,19-20H,12,27H2,1-4H3,(H,31,32)/t19-,20+,24?/m0/s1
InChIKeyCKENZVFDXZTWBR-ZPVKFHTISA-N
XLogP4.23
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C(N)(C(=O)O)[C@@H]1O[C@@H](c2ccccc2Cl)c2cc(Cl)ccc2N(CC(C)(C)C)C1=O.
What is the InChIKey of 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?
The InChIKey is CKENZVFDXZTWBR-ZPVKFHTISA-N. The full InChI is InChI=1S/C24H26Cl2N2O5/c1-13(29)24(27,22(31)32)20-21(30)28(12-23(2,3)4)18-10-9-14(25)11-16(18)19(33-20)15-7-5-6-8-17(15)26/h5-11,19-20H,12,27H2,1-4H3,(H,31,32)/t19-,20+,24?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 493.39 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67604565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).