benzyl 4-[(2S)-3-hydroxy-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate

C23H22F5N3O5 — CID 6724406

About benzyl 4-[(2S)-3-hydroxy-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate

benzyl 4-[(2S)-3-hydroxy-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate (PubChem CID 6724406) has the molecular formula C23H22F5N3O5 and a molecular weight of 515.44 g/mol. Its IUPAC name is benzyl 4-[(2S)-3-hydroxy-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[(2S)-3-hydroxy-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate
• PubChem CID: 6724406
• Molecular Formula: C23H22F5N3O5
• Molecular Weight: 515.44 g/mol
• Exact Mass: 515.15
• IUPAC Name: benzyl 4-[(2S)-3-hydroxy-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate
• SMILES: O=C(N[C@@H](CO)C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C23H22F5N3O5/c24-16-15(17(25)19(27)20(28)18(16)26)21(33)29-14(11-32)22(34)30-7-4-8-31(10-9-30)23(35)36-12-13-5-2-1-3-6-13/h1-3,5-6,14,32H,4,7-12H2,(H,29,33)/t14-/m0/s1
• InChIKey: OEGAQHZBVWRQBO-AWEZNQCLSA-N
• XLogP: 2.34
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.44
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2S)-3-hydroxy-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate?

The IUPAC name of benzyl 4-[(2S)-3-hydroxy-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate (CID 6724406) is benzyl 4-[(2S)-3-hydroxy-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate.

What is the SMILES notation for benzyl 4-[(2S)-3-hydroxy-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate?

The canonical SMILES for benzyl 4-[(2S)-3-hydroxy-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate is O=C(N[C@@H](CO)C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of benzyl 4-[(2S)-3-hydroxy-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate?

The InChIKey is OEGAQHZBVWRQBO-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22F5N3O5/c24-16-15(17(25)19(27)20(28)18(16)26)21(33)29-14(11-32)22(34)30-7-4-8-31(10-9-30)23(35)36-12-13-5-2-1-3-6-13/h1-3,5-6,14,32H,4,7-12H2,(H,29,33)/t14-/m0/s1.

What are the key properties of benzyl 4-[(2S)-3-hydroxy-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate?

benzyl 4-[(2S)-3-hydroxy-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 515.44 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(2S)-3-hydroxy-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 6724406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).