tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate

C35H39N5O7 — CID 137255756

About tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate

tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate (PubChem CID 137255756) has the molecular formula C35H39N5O7 and a molecular weight of 641.73 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate
• PubChem CID: 137255756
• Molecular Formula: C35H39N5O7
• Molecular Weight: 641.73 g/mol
• Exact Mass: 641.28
• IUPAC Name: tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate
• SMILES: CC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CCC[C@H]1c1nc(-c2ccc3cc(OCC(=O)c4ccccc4)ccc3c2)no1
• InChI: InChI=1S/C35H39N5O7/c1-34(2,3)45-32(42)37-31(38-33(43)46-35(4,5)6)40-18-10-13-27(40)30-36-29(39-47-30)25-15-14-24-20-26(17-16-23(24)19-25)44-21-28(41)22-11-8-7-9-12-22/h7-9,11-12,14-17,19-20,27H,10,13,18,21H2,1-6H3,(H,37,38,42,43)/t27-/m0/s1
• InChIKey: WFXZGHHILOINJP-MHZLTWQESA-N
• XLogP: 7.10
• TPSA: 145.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.73
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate?

The IUPAC name of tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate (CID 137255756) is tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate.

What is the SMILES notation for tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate?

The canonical SMILES for tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate is CC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CCC[C@H]1c1nc(-c2ccc3cc(OCC(=O)c4ccccc4)ccc3c2)no1.

What is the InChIKey of tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate?

The InChIKey is WFXZGHHILOINJP-MHZLTWQESA-N. The full InChI is InChI=1S/C35H39N5O7/c1-34(2,3)45-32(42)37-31(38-33(43)46-35(4,5)6)40-18-10-13-27(40)30-36-29(39-47-30)25-15-14-24-20-26(17-16-23(24)19-25)44-21-28(41)22-11-8-7-9-12-22/h7-9,11-12,14-17,19-20,27H,10,13,18,21H2,1-6H3,(H,37,38,42,43)/t27-/m0/s1.

What are the key properties of tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate?

tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate has a molecular weight of 641.73 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate is sourced from PubChem (CID 137255756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).