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

C30H39N5O4 — CID 86760557

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

tert-butyl 2-[2-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetate (PubChem CID 86760557) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetate
• PubChem CID: 86760557
• Molecular Formula: C30H39N5O4
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.30
• IUPAC Name: tert-butyl 2-[2-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetate
• SMILES: CC(C)(C)OC(=O)CC1CCN(CC(=O)NCCCCCNc2nc3ccccc3[nH]2)C(=O)c2ccccc21
• InChI: InChI=1S/C30H39N5O4/c1-30(2,3)39-27(37)19-21-15-18-35(28(38)23-12-6-5-11-22(21)23)20-26(36)31-16-9-4-10-17-32-29-33-24-13-7-8-14-25(24)34-29/h5-8,11-14,21H,4,9-10,15-20H2,1-3H3,(H,31,36)(H2,32,33,34)
• InChIKey: LNFGTLJKDPOBDO-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	4.62
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-[2-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetate?

The IUPAC name of tert-butyl 2-[2-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetate (CID 86760557) is tert-butyl 2-[2-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetate.

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

The canonical SMILES for tert-butyl 2-[2-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetate is CC(C)(C)OC(=O)CC1CCN(CC(=O)NCCCCCNc2nc3ccccc3[nH]2)C(=O)c2ccccc21.

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

The InChIKey is LNFGTLJKDPOBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4/c1-30(2,3)39-27(37)19-21-15-18-35(28(38)23-12-6-5-11-22(21)23)20-26(36)31-16-9-4-10-17-32-29-33-24-13-7-8-14-25(24)34-29/h5-8,11-14,21H,4,9-10,15-20H2,1-3H3,(H,31,36)(H2,32,33,34).

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

tert-butyl 2-[2-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetate has a molecular weight of 533.67 g/mol, XLogP of 4.62, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetate is sourced from PubChem (CID 86760557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).