tert-butyl 4-[4-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-3-cyanobenzoyl]-1,4-diazepane-1-carboxylate;tert-butyl N-[5-bromo-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C60H70BrN13O13S2 — CID 90435530

About tert-butyl 4-[4-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-3-cyanobenzoyl]-1,4-diazepane-1-carboxylate;tert-butyl N-[5-bromo-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl 4-[4-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-3-cyanobenzoyl]-1,4-diazepane-1-carboxylate;tert-butyl N-[5-bromo-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 90435530) has the molecular formula C60H70BrN13O13S2 and a molecular weight of 1325.34 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-3-cyanobenzoyl]-1,4-diazepane-1-carboxylate;tert-butyl N-[5-bromo-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-3-cyanobenzoyl]-1,4-diazepane-1-carboxylate;tert-butyl N-[5-bromo-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 90435530
• Molecular Formula: C60H70BrN13O13S2
• Molecular Weight: 1325.34 g/mol
• Exact Mass: 1323.38
• IUPAC Name: tert-butyl 4-[4-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-3-cyanobenzoyl]-1,4-diazepane-1-carboxylate;tert-butyl N-[5-bromo-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: Cc1ccsc1-c1nnc(-c2nc(-c3ccc(C(=O)N4CCCN(C(=O)OC(C)(C)C)CC4)cc3C#N)cnc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)o1.Cc1ccsc1-c1nnc(-c2nc(Br)cnc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)o1
• InChI: InChI=1S/C39H46N8O8S.C21H24BrN5O5S/c1-23-14-19-56-29(23)32-44-43-31(52-32)28-30(47(35(50)54-38(5,6)7)36(51)55-39(8,9)10)41-22-27(42-28)26-13-12-24(20-25(26)21-40)33(48)45-15-11-16-46(18-17-45)34(49)53-37(2,3)4;1-11-8-9-33-14(11)17-26-25-16(30-17)13-15(23-10-12(22)24-13)27(18(28)31-20(2,3)4)19(29)32-21(5,6)7/h12-14,19-20,22H,11,15-18H2,1-10H3;8-10H,1-7H3
• InChIKey: VATHIDJGNQRCBF-UHFFFAOYSA-N
• XLogP: 13.86
• TPSA: 314.72 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1325.34
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-3-cyanobenzoyl]-1,4-diazepane-1-carboxylate;tert-butyl N-[5-bromo-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl 4-[4-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-3-cyanobenzoyl]-1,4-diazepane-1-carboxylate;tert-butyl N-[5-bromo-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 90435530) is tert-butyl 4-[4-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-3-cyanobenzoyl]-1,4-diazepane-1-carboxylate;tert-butyl N-[5-bromo-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl 4-[4-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-3-cyanobenzoyl]-1,4-diazepane-1-carboxylate;tert-butyl N-[5-bromo-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl 4-[4-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-3-cyanobenzoyl]-1,4-diazepane-1-carboxylate;tert-butyl N-[5-bromo-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1ccsc1-c1nnc(-c2nc(-c3ccc(C(=O)N4CCCN(C(=O)OC(C)(C)C)CC4)cc3C#N)cnc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)o1.Cc1ccsc1-c1nnc(-c2nc(Br)cnc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)o1.

What is the InChIKey of tert-butyl 4-[4-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-3-cyanobenzoyl]-1,4-diazepane-1-carboxylate;tert-butyl N-[5-bromo-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is VATHIDJGNQRCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N8O8S.C21H24BrN5O5S/c1-23-14-19-56-29(23)32-44-43-31(52-32)28-30(47(35(50)54-38(5,6)7)36(51)55-39(8,9)10)41-22-27(42-28)26-13-12-24(20-25(26)21-40)33(48)45-15-11-16-46(18-17-45)34(49)53-37(2,3)4;1-11-8-9-33-14(11)17-26-25-16(30-17)13-15(23-10-12(22)24-13)27(18(28)31-20(2,3)4)19(29)32-21(5,6)7/h12-14,19-20,22H,11,15-18H2,1-10H3;8-10H,1-7H3.

What are the key properties of tert-butyl 4-[4-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-3-cyanobenzoyl]-1,4-diazepane-1-carboxylate;tert-butyl N-[5-bromo-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl 4-[4-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-3-cyanobenzoyl]-1,4-diazepane-1-carboxylate;tert-butyl N-[5-bromo-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 1325.34 g/mol, XLogP of 13.86, 8 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-3-cyanobenzoyl]-1,4-diazepane-1-carboxylate;tert-butyl N-[5-bromo-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 90435530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).