potassium;hydride;2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]acetic acid

C28H30KN3O4 — CID 173251401

About potassium;hydride;2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]acetic acid

potassium;hydride;2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]acetic acid (PubChem CID 173251401) has the molecular formula C28H30KN3O4 and a molecular weight of 511.66 g/mol. Its IUPAC name is potassium;hydride;2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]acetic acid.

Molecular Properties

• Compound Name: potassium;hydride;2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]acetic acid
• PubChem CID: 173251401
• Molecular Formula: C28H30KN3O4
• Molecular Weight: 511.66 g/mol
• Exact Mass: 511.19
• IUPAC Name: potassium;hydride;2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]acetic acid
• SMILES: Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)CC(=O)O)c3ccccc32)cc1.[H-].[K+]
• InChI: InChI=1S/C28H29N3O4.K.H/c1-19-8-3-4-9-22(19)27(34)29-21-15-13-20(14-16-21)28(35)31-17-7-12-24(30(2)18-26(32)33)23-10-5-6-11-25(23)31;;/h3-6,8-11,13-16,24H,7,12,17-18H2,1-2H3,(H,29,34)(H,32,33);;/q;+1;-1
• InChIKey: JQWNBYGRKAUJEC-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.66
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of potassium;hydride;2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]acetic acid?

The IUPAC name of potassium;hydride;2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]acetic acid (CID 173251401) is potassium;hydride;2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]acetic acid.

What is the SMILES notation for potassium;hydride;2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]acetic acid?

The canonical SMILES for potassium;hydride;2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]acetic acid is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)CC(=O)O)c3ccccc32)cc1.[H-].[K+].

What is the InChIKey of potassium;hydride;2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]acetic acid?

The InChIKey is JQWNBYGRKAUJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4.K.H/c1-19-8-3-4-9-22(19)27(34)29-21-15-13-20(14-16-21)28(35)31-17-7-12-24(30(2)18-26(32)33)23-10-5-6-11-25(23)31;;/h3-6,8-11,13-16,24H,7,12,17-18H2,1-2H3,(H,29,34)(H,32,33);;/q;+1;-1.

What are the key properties of potassium;hydride;2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]acetic acid?

potassium;hydride;2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]acetic acid has a molecular weight of 511.66 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;hydride;2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]acetic acid is sourced from PubChem (CID 173251401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).