2-[[1-[[1-(2-methoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxo-4-(4-oxopiperidin-1-yl)butanoic acid

C29H37N3O8 — CID 11398807

About 2-[[1-[[1-(2-methoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxo-4-(4-oxopiperidin-1-yl)butanoic acid

2-[[1-[[1-(2-methoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxo-4-(4-oxopiperidin-1-yl)butanoic acid (PubChem CID 11398807) has the molecular formula C29H37N3O8 and a molecular weight of 555.63 g/mol. Its IUPAC name is 2-[[1-[[1-(2-methoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxo-4-(4-oxopiperidin-1-yl)butanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[[1-(2-methoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxo-4-(4-oxopiperidin-1-yl)butanoic acid
• PubChem CID: 11398807
• Molecular Formula: C29H37N3O8
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.26
• IUPAC Name: 2-[[1-[[1-(2-methoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxo-4-(4-oxopiperidin-1-yl)butanoic acid
• SMILES: COC(=O)CN1C(=O)C(NC(=O)C2(CC(CC(=O)N3CCC(=O)CC3)C(=O)O)CCCC2)CCc2ccccc21
• InChI: InChI=1S/C29H37N3O8/c1-40-25(35)18-32-23-7-3-2-6-19(23)8-9-22(26(32)36)30-28(39)29(12-4-5-13-29)17-20(27(37)38)16-24(34)31-14-10-21(33)11-15-31/h2-3,6-7,20,22H,4-5,8-18H2,1H3,(H,30,39)(H,37,38)
• InChIKey: POYFYQJJRHYEJE-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 150.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[1-(2-methoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxo-4-(4-oxopiperidin-1-yl)butanoic acid?

The IUPAC name of 2-[[1-[[1-(2-methoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxo-4-(4-oxopiperidin-1-yl)butanoic acid (CID 11398807) is 2-[[1-[[1-(2-methoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxo-4-(4-oxopiperidin-1-yl)butanoic acid.

What is the SMILES notation for 2-[[1-[[1-(2-methoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxo-4-(4-oxopiperidin-1-yl)butanoic acid?

The canonical SMILES for 2-[[1-[[1-(2-methoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxo-4-(4-oxopiperidin-1-yl)butanoic acid is COC(=O)CN1C(=O)C(NC(=O)C2(CC(CC(=O)N3CCC(=O)CC3)C(=O)O)CCCC2)CCc2ccccc21.

What is the InChIKey of 2-[[1-[[1-(2-methoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxo-4-(4-oxopiperidin-1-yl)butanoic acid?

The InChIKey is POYFYQJJRHYEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O8/c1-40-25(35)18-32-23-7-3-2-6-19(23)8-9-22(26(32)36)30-28(39)29(12-4-5-13-29)17-20(27(37)38)16-24(34)31-14-10-21(33)11-15-31/h2-3,6-7,20,22H,4-5,8-18H2,1H3,(H,30,39)(H,37,38).

What are the key properties of 2-[[1-[[1-(2-methoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxo-4-(4-oxopiperidin-1-yl)butanoic acid?

2-[[1-[[1-(2-methoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxo-4-(4-oxopiperidin-1-yl)butanoic acid has a molecular weight of 555.63 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[1-(2-methoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxo-4-(4-oxopiperidin-1-yl)butanoic acid is sourced from PubChem (CID 11398807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).