2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxo-4-(propan-2-ylamino)butanoic acid

C26H35N3O7 — CID 69209172

About 2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxo-4-(propan-2-ylamino)butanoic acid

2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxo-4-(propan-2-ylamino)butanoic acid (PubChem CID 69209172) has the molecular formula C26H35N3O7 and a molecular weight of 501.58 g/mol. Its IUPAC name is 2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxo-4-(propan-2-ylamino)butanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxo-4-(propan-2-ylamino)butanoic acid
• PubChem CID: 69209172
• Molecular Formula: C26H35N3O7
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.25
• IUPAC Name: 2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxo-4-(propan-2-ylamino)butanoic acid
• SMILES: CC(C)NC(=O)CC(CC1(C(=O)NC2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1)C(=O)O
• InChI: InChI=1S/C26H35N3O7/c1-16(2)27-21(30)13-18(24(34)35)14-26(11-5-6-12-26)25(36)28-19-10-9-17-7-3-4-8-20(17)29(23(19)33)15-22(31)32/h3-4,7-8,16,18-19H,5-6,9-15H2,1-2H3,(H,27,30)(H,28,36)(H,31,32)(H,34,35)
• InChIKey: YSHMYCJCLGMBRG-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 153.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxo-4-(propan-2-ylamino)butanoic acid (CID 69209172) is 2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxo-4-(propan-2-ylamino)butanoic acid.

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

The canonical SMILES for 2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxo-4-(propan-2-ylamino)butanoic acid is CC(C)NC(=O)CC(CC1(C(=O)NC2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1)C(=O)O.

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

The InChIKey is YSHMYCJCLGMBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O7/c1-16(2)27-21(30)13-18(24(34)35)14-26(11-5-6-12-26)25(36)28-19-10-9-17-7-3-4-8-20(17)29(23(19)33)15-22(31)32/h3-4,7-8,16,18-19H,5-6,9-15H2,1-2H3,(H,27,30)(H,28,36)(H,31,32)(H,34,35).

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

2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxo-4-(propan-2-ylamino)butanoic acid has a molecular weight of 501.58 g/mol, XLogP of 2.10, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxo-4-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 69209172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).