tert-butyl N-[[(2S)-2-[3-(4-hexylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C28H41N5O5 — CID 140681248

About tert-butyl N-[[(2S)-2-[3-(4-hexylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl N-[[(2S)-2-[3-(4-hexylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 140681248) has the molecular formula C28H41N5O5 and a molecular weight of 527.67 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-2-[3-(4-hexylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2S)-2-[3-(4-hexylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• PubChem CID: 140681248
• Molecular Formula: C28H41N5O5
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.31
• IUPAC Name: tert-butyl N-[[(2S)-2-[3-(4-hexylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• SMILES: CCCCCCc1ccc(-c2noc([C@@H]3CCN3C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)n2)cc1
• InChI: InChI=1S/C28H41N5O5/c1-8-9-10-11-12-19-13-15-20(16-14-19)22-29-23(38-32-22)21-17-18-33(21)24(30-25(34)36-27(2,3)4)31-26(35)37-28(5,6)7/h13-16,21H,8-12,17-18H2,1-7H3,(H,30,31,34,35)/t21-/m0/s1
• InChIKey: HXGOCTUFGRLDTH-NRFANRHFSA-N
• XLogP: 6.42
• TPSA: 119.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-2-[3-(4-hexylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The IUPAC name of tert-butyl N-[[(2S)-2-[3-(4-hexylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 140681248) is tert-butyl N-[[(2S)-2-[3-(4-hexylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

What is the SMILES notation for tert-butyl N-[[(2S)-2-[3-(4-hexylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The canonical SMILES for tert-butyl N-[[(2S)-2-[3-(4-hexylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CCCCCCc1ccc(-c2noc([C@@H]3CCN3C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)n2)cc1.

What is the InChIKey of tert-butyl N-[[(2S)-2-[3-(4-hexylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The InChIKey is HXGOCTUFGRLDTH-NRFANRHFSA-N. The full InChI is InChI=1S/C28H41N5O5/c1-8-9-10-11-12-19-13-15-20(16-14-19)22-29-23(38-32-22)21-17-18-33(21)24(30-25(34)36-27(2,3)4)31-26(35)37-28(5,6)7/h13-16,21H,8-12,17-18H2,1-7H3,(H,30,31,34,35)/t21-/m0/s1.

What are the key properties of tert-butyl N-[[(2S)-2-[3-(4-hexylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

tert-butyl N-[[(2S)-2-[3-(4-hexylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 527.67 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2S)-2-[3-(4-hexylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 140681248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).