tert-butyl N-[9-[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]nonyl]carbamate

C38H49N7O6 — CID 168902864

About tert-butyl N-[9-[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]nonyl]carbamate

tert-butyl N-[9-[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]nonyl]carbamate (PubChem CID 168902864) has the molecular formula C38H49N7O6 and a molecular weight of 699.85 g/mol. Its IUPAC name is tert-butyl N-[9-[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]nonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[9-[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]nonyl]carbamate
• PubChem CID: 168902864
• Molecular Formula: C38H49N7O6
• Molecular Weight: 699.85 g/mol
• Exact Mass: 699.37
• IUPAC Name: tert-butyl N-[9-[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]nonyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCCCCCCc1nnc(-c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc2N[C@H](CO)c2ccccc2)o1
• InChI: InChI=1S/C38H49N7O6/c1-37(2,3)51-36(48)39-21-15-10-8-6-7-9-14-18-31-44-45-33(49-31)28-23-40-35(43-32(28)42-30(24-46)25-16-12-11-13-17-25)41-26-19-20-27-29(22-26)38(4,5)50-34(27)47/h11-13,16-17,19-20,22-23,30,46H,6-10,14-15,18,21,24H2,1-5H3,(H,39,48)(H2,40,41,42,43)/t30-/m1/s1
• InChIKey: XCYMFLABOLPVMX-SSEXGKCCSA-N
• XLogP: 7.62
• TPSA: 173.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.85
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]nonyl]carbamate?

The IUPAC name of tert-butyl N-[9-[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]nonyl]carbamate (CID 168902864) is tert-butyl N-[9-[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]nonyl]carbamate.

What is the SMILES notation for tert-butyl N-[9-[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]nonyl]carbamate?

The canonical SMILES for tert-butyl N-[9-[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]nonyl]carbamate is CC(C)(C)OC(=O)NCCCCCCCCCc1nnc(-c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc2N[C@H](CO)c2ccccc2)o1.

What is the InChIKey of tert-butyl N-[9-[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]nonyl]carbamate?

The InChIKey is XCYMFLABOLPVMX-SSEXGKCCSA-N. The full InChI is InChI=1S/C38H49N7O6/c1-37(2,3)51-36(48)39-21-15-10-8-6-7-9-14-18-31-44-45-33(49-31)28-23-40-35(43-32(28)42-30(24-46)25-16-12-11-13-17-25)41-26-19-20-27-29(22-26)38(4,5)50-34(27)47/h11-13,16-17,19-20,22-23,30,46H,6-10,14-15,18,21,24H2,1-5H3,(H,39,48)(H2,40,41,42,43)/t30-/m1/s1.

What are the key properties of tert-butyl N-[9-[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]nonyl]carbamate?

tert-butyl N-[9-[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]nonyl]carbamate has a molecular weight of 699.85 g/mol, XLogP of 7.62, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[9-[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]nonyl]carbamate is sourced from PubChem (CID 168902864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).