2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-3-[3-(dimethylamino)propyl-methylamino]-4-oxobutanoic acid

C29H42N4O7 — CID 87760500

About 2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-3-[3-(dimethylamino)propyl-methylamino]-4-oxobutanoic acid

2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-3-[3-(dimethylamino)propyl-methylamino]-4-oxobutanoic acid (PubChem CID 87760500) has the molecular formula C29H42N4O7 and a molecular weight of 558.68 g/mol. Its IUPAC name is 2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-3-[3-(dimethylamino)propyl-methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-3-[3-(dimethylamino)propyl-methylamino]-4-oxobutanoic acid
• PubChem CID: 87760500
• Molecular Formula: C29H42N4O7
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.31
• IUPAC Name: 2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-3-[3-(dimethylamino)propyl-methylamino]-4-oxobutanoic acid
• SMILES: CN(C)CCCN(C)C(C=O)C(CC1(C(=O)NC2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1)C(=O)O
• InChI: InChI=1S/C29H42N4O7/c1-31(2)15-8-16-32(3)24(19-34)21(27(38)39)17-29(13-6-7-14-29)28(40)30-22-12-11-20-9-4-5-10-23(20)33(26(22)37)18-25(35)36/h4-5,9-10,19,21-22,24H,6-8,11-18H2,1-3H3,(H,30,40)(H,35,36)(H,38,39)
• InChIKey: KISITDPCDQWFFD-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 147.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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]-3-[3-(dimethylamino)propyl-methylamino]-4-oxobutanoic acid?

The IUPAC name of 2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-3-[3-(dimethylamino)propyl-methylamino]-4-oxobutanoic acid (CID 87760500) is 2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-3-[3-(dimethylamino)propyl-methylamino]-4-oxobutanoic acid.

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

The canonical SMILES for 2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-3-[3-(dimethylamino)propyl-methylamino]-4-oxobutanoic acid is CN(C)CCCN(C)C(C=O)C(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]-3-[3-(dimethylamino)propyl-methylamino]-4-oxobutanoic acid?

The InChIKey is KISITDPCDQWFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O7/c1-31(2)15-8-16-32(3)24(19-34)21(27(38)39)17-29(13-6-7-14-29)28(40)30-22-12-11-20-9-4-5-10-23(20)33(26(22)37)18-25(35)36/h4-5,9-10,19,21-22,24H,6-8,11-18H2,1-3H3,(H,30,40)(H,35,36)(H,38,39).

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

2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-3-[3-(dimethylamino)propyl-methylamino]-4-oxobutanoic acid has a molecular weight of 558.68 g/mol, XLogP of 1.64, 14 rotatable bonds, 3 hydrogen bond donors, and 7 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]-3-[3-(dimethylamino)propyl-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 87760500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).