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

C29H31N7O5 — CID 172760330

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

tert-butyl N-[(2S)-2-[[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamate (PubChem CID 172760330) has the molecular formula C29H31N7O5 and a molecular weight of 557.61 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-2-[[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamate
• PubChem CID: 172760330
• Molecular Formula: C29H31N7O5
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.24
• IUPAC Name: tert-butyl N-[(2S)-2-[[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC[C@@H](Nc1nc(Nc2ccc3c(c2)C(C)(C)OC3=O)ncc1-c1nnco1)c1ccccc1
• InChI: InChI=1S/C29H31N7O5/c1-28(2,3)41-27(38)31-15-22(17-9-7-6-8-10-17)34-23-20(24-36-32-16-39-24)14-30-26(35-23)33-18-11-12-19-21(13-18)29(4,5)40-25(19)37/h6-14,16,22H,15H2,1-5H3,(H,31,38)(H2,30,33,34,35)/t22-/m1/s1
• InChIKey: LPEVWHZLMAHNCV-JOCHJYFZSA-N
• XLogP: 5.35
• TPSA: 153.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S)-2-[[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamate (CID 172760330) is tert-butyl N-[(2S)-2-[[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S)-2-[[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamate is CC(C)(C)OC(=O)NC[C@@H](Nc1nc(Nc2ccc3c(c2)C(C)(C)OC3=O)ncc1-c1nnco1)c1ccccc1.

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

The InChIKey is LPEVWHZLMAHNCV-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H31N7O5/c1-28(2,3)41-27(38)31-15-22(17-9-7-6-8-10-17)34-23-20(24-36-32-16-39-24)14-30-26(35-23)33-18-11-12-19-21(13-18)29(4,5)40-25(19)37/h6-14,16,22H,15H2,1-5H3,(H,31,38)(H2,30,33,34,35)/t22-/m1/s1.

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

tert-butyl N-[(2S)-2-[[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamate has a molecular weight of 557.61 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-2-[[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamate is sourced from PubChem (CID 172760330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).