benzyl N-[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]carbamate

C29H38N4O8 — CID 69414207

About benzyl N-[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]carbamate

benzyl N-[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]carbamate (PubChem CID 69414207) has the molecular formula C29H38N4O8 and a molecular weight of 570.64 g/mol. Its IUPAC name is benzyl N-[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]carbamate
• PubChem CID: 69414207
• Molecular Formula: C29H38N4O8
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.27
• IUPAC Name: benzyl N-[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]carbamate
• SMILES: COc1cc(-c2noc([C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3)n2)cc(OC)c1OC
• InChI: InChI=1S/C29H38N4O8/c1-29(2,3)40-27(34)30-15-11-10-14-21(31-28(35)39-18-19-12-8-7-9-13-19)26-32-25(33-41-26)20-16-22(36-4)24(38-6)23(17-20)37-5/h7-9,12-13,16-17,21H,10-11,14-15,18H2,1-6H3,(H,30,34)(H,31,35)/t21-/m0/s1
• InChIKey: HESZALYXCWCHDG-NRFANRHFSA-N
• XLogP: 5.42
• TPSA: 143.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]carbamate?

The IUPAC name of benzyl N-[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]carbamate (CID 69414207) is benzyl N-[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]carbamate.

What is the SMILES notation for benzyl N-[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]carbamate?

The canonical SMILES for benzyl N-[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]carbamate is COc1cc(-c2noc([C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3)n2)cc(OC)c1OC.

What is the InChIKey of benzyl N-[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]carbamate?

The InChIKey is HESZALYXCWCHDG-NRFANRHFSA-N. The full InChI is InChI=1S/C29H38N4O8/c1-29(2,3)40-27(34)30-15-11-10-14-21(31-28(35)39-18-19-12-8-7-9-13-19)26-32-25(33-41-26)20-16-22(36-4)24(38-6)23(17-20)37-5/h7-9,12-13,16-17,21H,10-11,14-15,18H2,1-6H3,(H,30,34)(H,31,35)/t21-/m0/s1.

What are the key properties of benzyl N-[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]carbamate?

benzyl N-[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]carbamate has a molecular weight of 570.64 g/mol, XLogP of 5.42, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]carbamate is sourced from PubChem (CID 69414207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).