Tert-butyl 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate

C₃₀H₄₁N₅O₃ — CID 142100069

About Tert-butyl 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate

Tert-butyl 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate (PubChem CID 142100069) has the molecular formula C₃₀H₄₁N₅O₃ and a molecular weight of 519.69 g/mol. Its IUPAC name is tert-butyl 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate.

Molecular Properties

• Compound Name: Tert-butyl 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate
• PubChem CID: 142100069
• Molecular Formula: C₃₀H₄₁N₅O₃
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.32
• IUPAC Name: tert-butyl 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate
• SMILES: CC(C)(C)OC(=O)CC1CCCN(CC(=O)NCCCCCNc2nc3ccccc3[nH]2)c2ccccc21
• InChI: InChI=1S/C30H41N5O3/c1-30(2,3)38-28(37)20-22-12-11-19-35(26-16-8-5-13-23(22)26)21-27(36)31-17-9-4-10-18-32-29-33-24-14-6-7-15-25(24)34-29/h5-8,13-16,22H,4,9-12,17-21H2,1-3H3,(H,31,36)(H2,32,33,34)
• InChIKey: UDEPGHCZLDXKSH-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of Tert-butyl 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate (CID 142100069) is tert-butyl 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate.

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

The canonical SMILES for Tert-butyl 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate is CC(C)(C)OC(=O)CC1CCCN(CC(=O)NCCCCCNc2nc3ccccc3[nH]2)c2ccccc21.

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

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

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

Tert-butyl 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate has a molecular weight of 519.69 g/mol, XLogP of 5.38, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate is sourced from PubChem (CID 142100069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142100069 — identifiers, structure, computed properties (public domain)

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