2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,6-tetrahydro-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid

C30H41N5O3 — CID 69283782

About 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,6-tetrahydro-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid

2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,6-tetrahydro-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid (PubChem CID 69283782) has the molecular formula C30H41N5O3 and a molecular weight of 519.69 g/mol. Its IUPAC name is 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,6-tetrahydro-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,6-tetrahydro-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid
• PubChem CID: 69283782
• Molecular Formula: C30H41N5O3
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.32
• IUPAC Name: 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,6-tetrahydro-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid
• SMILES: CC(C)(C)C(C(=O)O)C1=C2CC=CC=C2N(CC(=O)NCCCCCNc2nc3ccccc3[nH]2)CCC1
• InChI: InChI=1S/C30H41N5O3/c1-30(2,3)27(28(37)38)22-13-11-19-35(25-16-8-5-12-21(22)25)20-26(36)31-17-9-4-10-18-32-29-33-23-14-6-7-15-24(23)34-29/h5-8,14-16,27H,4,9-13,17-20H2,1-3H3,(H,31,36)(H,37,38)(H2,32,33,34)
• InChIKey: SZASBDRDNJZXMH-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 110.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,6-tetrahydro-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid?

The IUPAC name of 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,6-tetrahydro-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid (CID 69283782) is 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,6-tetrahydro-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid.

What is the SMILES notation for 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,6-tetrahydro-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid?

The canonical SMILES for 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,6-tetrahydro-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)C1=C2CC=CC=C2N(CC(=O)NCCCCCNc2nc3ccccc3[nH]2)CCC1.

What is the InChIKey of 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,6-tetrahydro-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid?

The InChIKey is SZASBDRDNJZXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O3/c1-30(2,3)27(28(37)38)22-13-11-19-35(25-16-8-5-12-21(22)25)20-26(36)31-17-9-4-10-18-32-29-33-23-14-6-7-15-24(23)34-29/h5-8,14-16,27H,4,9-13,17-20H2,1-3H3,(H,31,36)(H,37,38)(H2,32,33,34).

What are the key properties of 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,6-tetrahydro-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid?

2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,6-tetrahydro-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid has a molecular weight of 519.69 g/mol, XLogP of 5.24, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,6-tetrahydro-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 69283782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).