(6R,7S)-6-(benzylamino)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid

C23H28Cl2N2O3 — CID 66976244

About (6R,7S)-6-(benzylamino)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid

(6R,7S)-6-(benzylamino)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid (PubChem CID 66976244) has the molecular formula C23H28Cl2N2O3 and a molecular weight of 451.39 g/mol. Its IUPAC name is (6R,7S)-6-(benzylamino)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-6-(benzylamino)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid
• PubChem CID: 66976244
• Molecular Formula: C23H28Cl2N2O3
• Molecular Weight: 451.39 g/mol
• Exact Mass: 450.15
• IUPAC Name: (6R,7S)-6-(benzylamino)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid
• SMILES: CC(C)(C)C1CN(C(=O)O)C[C@@H](NCc2ccccc2)[C@H](c2ccc(Cl)c(Cl)c2)O1
• InChI: InChI=1S/C23H28Cl2N2O3/c1-23(2,3)20-14-27(22(28)29)13-19(26-12-15-7-5-4-6-8-15)21(30-20)16-9-10-17(24)18(25)11-16/h4-11,19-21,26H,12-14H2,1-3H3,(H,28,29)/t19-,20?,21+/m1/s1
• InChIKey: YLEZBLCMDTUKEH-TYVLQRECSA-N
• XLogP: 5.62
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.39
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-6-(benzylamino)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid?

The IUPAC name of (6R,7S)-6-(benzylamino)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid (CID 66976244) is (6R,7S)-6-(benzylamino)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid.

What is the SMILES notation for (6R,7S)-6-(benzylamino)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid?

The canonical SMILES for (6R,7S)-6-(benzylamino)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid is CC(C)(C)C1CN(C(=O)O)C[C@@H](NCc2ccccc2)[C@H](c2ccc(Cl)c(Cl)c2)O1.

What is the InChIKey of (6R,7S)-6-(benzylamino)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid?

The InChIKey is YLEZBLCMDTUKEH-TYVLQRECSA-N. The full InChI is InChI=1S/C23H28Cl2N2O3/c1-23(2,3)20-14-27(22(28)29)13-19(26-12-15-7-5-4-6-8-15)21(30-20)16-9-10-17(24)18(25)11-16/h4-11,19-21,26H,12-14H2,1-3H3,(H,28,29)/t19-,20?,21+/m1/s1.

What are the key properties of (6R,7S)-6-(benzylamino)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid?

(6R,7S)-6-(benzylamino)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid has a molecular weight of 451.39 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-6-(benzylamino)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 66976244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).