(2S)-2-[[(5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-1-ium-1-yl]amino]-4-oxopentanoic acid

C27H34ClN2O7+ — CID 67815819

About (2S)-2-[[(5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-1-ium-1-yl]amino]-4-oxopentanoic acid

(2S)-2-[[(5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-1-ium-1-yl]amino]-4-oxopentanoic acid (PubChem CID 67815819) has the molecular formula C27H34ClN2O7+ and a molecular weight of 534.03 g/mol. Its IUPAC name is (2S)-2-[[(5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-1-ium-1-yl]amino]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-1-ium-1-yl]amino]-4-oxopentanoic acid
• PubChem CID: 67815819
• Molecular Formula: C27H34ClN2O7+
• Molecular Weight: 534.03 g/mol
• Exact Mass: 533.20
• IUPAC Name: (2S)-2-[[(5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-1-ium-1-yl]amino]-4-oxopentanoic acid
• SMILES: COc1cccc([C@@H]2OCC(=O)[N+](CC(C)(C)C)(N[C@@H](CC(C)=O)C(=O)O)c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C27H33ClN2O7/c1-16(31)12-20(26(33)34)29-30(15-27(2,3)4)21-11-10-17(28)13-19(21)24(37-14-23(30)32)18-8-7-9-22(35-5)25(18)36-6/h7-11,13,20,24,29H,12,14-15H2,1-6H3/p+1/t20-,24-,30?/m0/s1
• InChIKey: SZGBCZQCDXDEQW-KXIDCSKVSA-O
• XLogP: 4.29
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.03
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-1-ium-1-yl]amino]-4-oxopentanoic acid?

The IUPAC name of (2S)-2-[[(5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-1-ium-1-yl]amino]-4-oxopentanoic acid (CID 67815819) is (2S)-2-[[(5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-1-ium-1-yl]amino]-4-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[(5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-1-ium-1-yl]amino]-4-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[(5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-1-ium-1-yl]amino]-4-oxopentanoic acid is COc1cccc([C@@H]2OCC(=O)[N+](CC(C)(C)C)(N[C@@H](CC(C)=O)C(=O)O)c3ccc(Cl)cc32)c1OC.

What is the InChIKey of (2S)-2-[[(5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-1-ium-1-yl]amino]-4-oxopentanoic acid?

The InChIKey is SZGBCZQCDXDEQW-KXIDCSKVSA-O. The full InChI is InChI=1S/C27H33ClN2O7/c1-16(31)12-20(26(33)34)29-30(15-27(2,3)4)21-11-10-17(28)13-19(21)24(37-14-23(30)32)18-8-7-9-22(35-5)25(18)36-6/h7-11,13,20,24,29H,12,14-15H2,1-6H3/p+1/t20-,24-,30?/m0/s1.

What are the key properties of (2S)-2-[[(5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-1-ium-1-yl]amino]-4-oxopentanoic acid?

(2S)-2-[[(5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-1-ium-1-yl]amino]-4-oxopentanoic acid has a molecular weight of 534.03 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-1-ium-1-yl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 67815819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).