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

C37H59N5O5 — CID 136655962

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

tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate (PubChem CID 136655962) has the molecular formula C37H59N5O5 and a molecular weight of 653.91 g/mol. Its IUPAC name is tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate
• PubChem CID: 136655962
• Molecular Formula: C37H59N5O5
• Molecular Weight: 653.91 g/mol
• Exact Mass: 653.45
• IUPAC Name: tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate
• SMILES: CCCCCCCCCCCCCCc1ccc(-c2noc([C@@H]3CCCN3C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)n2)cc1
• InChI: InChI=1S/C37H59N5O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-21-28-23-25-29(26-24-28)31-38-32(47-41-31)30-22-20-27-42(30)33(39-34(43)45-36(2,3)4)40-35(44)46-37(5,6)7/h23-26,30H,8-22,27H2,1-7H3,(H,39,40,43,44)/t30-/m0/s1
• InChIKey: NFKVZKIFDHBVMS-PMERELPUSA-N
• XLogP: 9.93
• TPSA: 119.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.91
LogP ≤ 5	9.93
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-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate?

The IUPAC name of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate (CID 136655962) is tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate.

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

The canonical SMILES for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate is CCCCCCCCCCCCCCc1ccc(-c2noc([C@@H]3CCCN3C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)n2)cc1.

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

The InChIKey is NFKVZKIFDHBVMS-PMERELPUSA-N. The full InChI is InChI=1S/C37H59N5O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-21-28-23-25-29(26-24-28)31-38-32(47-41-31)30-22-20-27-42(30)33(39-34(43)45-36(2,3)4)40-35(44)46-37(5,6)7/h23-26,30H,8-22,27H2,1-7H3,(H,39,40,43,44)/t30-/m0/s1.

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

tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate has a molecular weight of 653.91 g/mol, XLogP of 9.93, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate is sourced from PubChem (CID 136655962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).