2-[10-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-5-(2-methylpropylcarbamoyl)benzoic acid

C31H29N7O5 — CID 176920638

About 2-[10-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-5-(2-methylpropylcarbamoyl)benzoic acid

2-[10-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-5-(2-methylpropylcarbamoyl)benzoic acid (PubChem CID 176920638) has the molecular formula C31H29N7O5 and a molecular weight of 579.62 g/mol. Its IUPAC name is 2-[10-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-5-(2-methylpropylcarbamoyl)benzoic acid.

Molecular Properties

• Compound Name: 2-[10-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-5-(2-methylpropylcarbamoyl)benzoic acid
• PubChem CID: 176920638
• Molecular Formula: C31H29N7O5
• Molecular Weight: 579.62 g/mol
• Exact Mass: 579.22
• IUPAC Name: 2-[10-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-5-(2-methylpropylcarbamoyl)benzoic acid
• SMILES: CC(C)CNC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2ccc4nc(N)[nH]c4c2)-c2nccn2CCO3)c(C(=O)O)c1
• InChI: InChI=1S/C31H29N7O5/c1-16(2)15-34-28(39)17-3-5-19(22(11-17)30(41)42)20-14-26-23(27-33-7-8-38(27)9-10-43-26)13-21(20)29(40)35-18-4-6-24-25(12-18)37-31(32)36-24/h3-8,11-14,16H,9-10,15H2,1-2H3,(H,34,39)(H,35,40)(H,41,42)(H3,32,36,37)
• InChIKey: XFFWJAZVVFCMNT-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 177.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.62
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[10-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-5-(2-methylpropylcarbamoyl)benzoic acid?

The IUPAC name of 2-[10-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-5-(2-methylpropylcarbamoyl)benzoic acid (CID 176920638) is 2-[10-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-5-(2-methylpropylcarbamoyl)benzoic acid.

What is the SMILES notation for 2-[10-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-5-(2-methylpropylcarbamoyl)benzoic acid?

The canonical SMILES for 2-[10-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-5-(2-methylpropylcarbamoyl)benzoic acid is CC(C)CNC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2ccc4nc(N)[nH]c4c2)-c2nccn2CCO3)c(C(=O)O)c1.

What is the InChIKey of 2-[10-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-5-(2-methylpropylcarbamoyl)benzoic acid?

The InChIKey is XFFWJAZVVFCMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O5/c1-16(2)15-34-28(39)17-3-5-19(22(11-17)30(41)42)20-14-26-23(27-33-7-8-38(27)9-10-43-26)13-21(20)29(40)35-18-4-6-24-25(12-18)37-31(32)36-24/h3-8,11-14,16H,9-10,15H2,1-2H3,(H,34,39)(H,35,40)(H,41,42)(H3,32,36,37).

What are the key properties of 2-[10-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-5-(2-methylpropylcarbamoyl)benzoic acid?

2-[10-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-5-(2-methylpropylcarbamoyl)benzoic acid has a molecular weight of 579.62 g/mol, XLogP of 4.40, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-5-(2-methylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 176920638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).