butyl 4-[[(2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoyl]amino]benzoate

C31H32N2O5 — CID 124724532

About butyl 4-[[(2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoyl]amino]benzoate

butyl 4-[[(2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoyl]amino]benzoate (PubChem CID 124724532) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is butyl 4-[[(2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoyl]amino]benzoate.

Molecular Properties

• Compound Name: butyl 4-[[(2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoyl]amino]benzoate
• PubChem CID: 124724532
• Molecular Formula: C31H32N2O5
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.23
• IUPAC Name: butyl 4-[[(2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoyl]amino]benzoate
• SMILES: CCCCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C31H32N2O5/c1-2-3-15-38-31(37)19-9-11-20(12-10-19)32-28(34)25(16-18-7-5-4-6-8-18)33-29(35)26-21-13-14-22(24-17-23(21)24)27(26)30(33)36/h4-14,21-27H,2-3,15-17H2,1H3,(H,32,34)/t21-,22-,23-,24-,25-,26-,27+/m0/s1
• InChIKey: ZIZNATHHSSKKOM-FAFIDUEOSA-N
• XLogP: 4.25
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[(2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoyl]amino]benzoate?

The IUPAC name of butyl 4-[[(2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoyl]amino]benzoate (CID 124724532) is butyl 4-[[(2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoyl]amino]benzoate.

What is the SMILES notation for butyl 4-[[(2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoyl]amino]benzoate?

The canonical SMILES for butyl 4-[[(2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@@H]3C2=O)cc1.

What is the InChIKey of butyl 4-[[(2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoyl]amino]benzoate?

The InChIKey is ZIZNATHHSSKKOM-FAFIDUEOSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-2-3-15-38-31(37)19-9-11-20(12-10-19)32-28(34)25(16-18-7-5-4-6-8-18)33-29(35)26-21-13-14-22(24-17-23(21)24)27(26)30(33)36/h4-14,21-27H,2-3,15-17H2,1H3,(H,32,34)/t21-,22-,23-,24-,25-,26-,27+/m0/s1.

What are the key properties of butyl 4-[[(2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoyl]amino]benzoate?

butyl 4-[[(2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoyl]amino]benzoate has a molecular weight of 512.61 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[[(2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoyl]amino]benzoate is sourced from PubChem (CID 124724532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).