tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate

C30H39BrN6O7 — CID 58070511

About tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate

tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate (PubChem CID 58070511) has the molecular formula C30H39BrN6O7 and a molecular weight of 675.58 g/mol. Its IUPAC name is tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate
• PubChem CID: 58070511
• Molecular Formula: C30H39BrN6O7
• Molecular Weight: 675.58 g/mol
• Exact Mass: 674.21
• IUPAC Name: tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate
• SMILES: Cc1cc(CN(C)C(=O)OC(C)(C)C)ccc1-c1nnc(-c2nc(Br)cnc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)o1
• InChI: InChI=1S/C30H39BrN6O7/c1-17-14-18(16-36(11)25(38)42-28(2,3)4)12-13-19(17)23-34-35-24(41-23)21-22(32-15-20(31)33-21)37(26(39)43-29(5,6)7)27(40)44-30(8,9)10/h12-15H,16H2,1-11H3
• InChIKey: MLVBPSOIVSMZRQ-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 150.08 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.58
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate (CID 58070511) is tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate is Cc1cc(CN(C)C(=O)OC(C)(C)C)ccc1-c1nnc(-c2nc(Br)cnc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)o1.

What is the InChIKey of tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate?

The InChIKey is MLVBPSOIVSMZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39BrN6O7/c1-17-14-18(16-36(11)25(38)42-28(2,3)4)12-13-19(17)23-34-35-24(41-23)21-22(32-15-20(31)33-21)37(26(39)43-29(5,6)7)27(40)44-30(8,9)10/h12-15H,16H2,1-11H3.

What are the key properties of tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate?

tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate has a molecular weight of 675.58 g/mol, XLogP of 7.31, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 58070511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).