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

C34H39N5O6 — CID 131981630

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

tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(6-phenylmethoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate (PubChem CID 131981630) has the molecular formula C34H39N5O6 and a molecular weight of 613.72 g/mol. Its IUPAC name is tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(6-phenylmethoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(6-phenylmethoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate
• PubChem CID: 131981630
• Molecular Formula: C34H39N5O6
• Molecular Weight: 613.72 g/mol
• Exact Mass: 613.29
• IUPAC Name: tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(6-phenylmethoxynaphthalen-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(OCc4ccccc4)ccc3c2)no1
• InChI: InChI=1S/C34H39N5O6/c1-33(2,3)43-31(40)36-30(37-32(41)44-34(4,5)6)39-18-10-13-27(39)29-35-28(38-45-29)25-15-14-24-20-26(17-16-23(24)19-25)42-21-22-11-8-7-9-12-22/h7-9,11-12,14-17,19-20,27H,10,13,18,21H2,1-6H3,(H,36,37,40,41)/t27-/m0/s1
• InChIKey: ZPLCGSCGFLXGKX-MHZLTWQESA-N
• XLogP: 7.42
• TPSA: 128.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.72
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(6-phenylmethoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate?

The IUPAC name of tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(6-phenylmethoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate (CID 131981630) is tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(6-phenylmethoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate.

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

The canonical SMILES for tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(6-phenylmethoxynaphthalen-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(OCc4ccccc4)ccc3c2)no1.

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

The InChIKey is ZPLCGSCGFLXGKX-MHZLTWQESA-N. The full InChI is InChI=1S/C34H39N5O6/c1-33(2,3)43-31(40)36-30(37-32(41)44-34(4,5)6)39-18-10-13-27(39)29-35-28(38-45-29)25-15-14-24-20-26(17-16-23(24)19-25)42-21-22-11-8-7-9-12-22/h7-9,11-12,14-17,19-20,27H,10,13,18,21H2,1-6H3,(H,36,37,40,41)/t27-/m0/s1.

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

tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(6-phenylmethoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate has a molecular weight of 613.72 g/mol, XLogP of 7.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(6-phenylmethoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate is sourced from PubChem (CID 131981630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).