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

C39H46N8O8S — CID 59472333

IUPACtert-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
SMILESCc1ccsc1-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
InChIInChI=1S/C39H46N8O8S/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/h12-14,19-20,22H,11,15-18H2,1-10H3
InChIKeyZXGIAEPCMJVTQN-UHFFFAOYSA-N
MW786.91 g/mol
LogP7.86
Rot. Bonds5

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 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 (PubChem CID 59472333) has the molecular formula C39H46N8O8S and a molecular weight of 786.91 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.

Molecular Properties

Compound Nametert-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
PubChem CID59472333
Molecular FormulaC39H46N8O8S
Molecular Weight786.91 g/mol
Exact Mass786.32
IUPAC Nametert-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
SMILESCc1ccsc1-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
InChIInChI=1S/C39H46N8O8S/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/h12-14,19-20,22H,11,15-18H2,1-10H3
InChIKeyZXGIAEPCMJVTQN-UHFFFAOYSA-N
XLogP7.86
TPSA194.18 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.91
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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?
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 (CID 59472333) 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.
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?
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 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.
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?
The InChIKey is ZXGIAEPCMJVTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N8O8S/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/h12-14,19-20,22H,11,15-18H2,1-10H3.
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 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 has a molecular weight of 786.91 g/mol, XLogP of 7.86, 5 rotatable bonds, 0 hydrogen bond donors, and 14 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 is sourced from PubChem (CID 59472333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).