tert-butyl (1S,5S)-6-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate

C33H44N10O3S — CID 168833430

About tert-butyl (1S,5S)-6-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate

tert-butyl (1S,5S)-6-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 168833430) has the molecular formula C33H44N10O3S and a molecular weight of 660.85 g/mol. Its IUPAC name is tert-butyl (1S,5S)-6-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,5S)-6-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
• PubChem CID: 168833430
• Molecular Formula: C33H44N10O3S
• Molecular Weight: 660.85 g/mol
• Exact Mass: 660.33
• IUPAC Name: tert-butyl (1S,5S)-6-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
• SMILES: C[C@H]1CN(C)CCCN1c1nc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)cc(N2C[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)n1
• InChI: InChI=1S/C33H44N10O3S/c1-19-15-40(6)11-8-12-42(19)30-36-22(13-25(37-30)43-17-20-16-41(18-23(20)43)31(44)45-32(2,3)4)28-38-29(46-39-28)33(5)10-7-9-24-26(33)21(14-34)27(35)47-24/h13,19-20,23H,7-12,15-18,35H2,1-6H3/t19-,20+,23+,33-/m0/s1
• InChIKey: DUCHIQPGQPJZCF-WQHZXEEFSA-N
• XLogP: 4.27
• TPSA: 153.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.85
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5S)-6-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate?

The IUPAC name of tert-butyl (1S,5S)-6-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate (CID 168833430) is tert-butyl (1S,5S)-6-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate.

What is the SMILES notation for tert-butyl (1S,5S)-6-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate?

The canonical SMILES for tert-butyl (1S,5S)-6-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate is C[C@H]1CN(C)CCCN1c1nc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)cc(N2C[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)n1.

What is the InChIKey of tert-butyl (1S,5S)-6-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate?

The InChIKey is DUCHIQPGQPJZCF-WQHZXEEFSA-N. The full InChI is InChI=1S/C33H44N10O3S/c1-19-15-40(6)11-8-12-42(19)30-36-22(13-25(37-30)43-17-20-16-41(18-23(20)43)31(44)45-32(2,3)4)28-38-29(46-39-28)33(5)10-7-9-24-26(33)21(14-34)27(35)47-24/h13,19-20,23H,7-12,15-18,35H2,1-6H3/t19-,20+,23+,33-/m0/s1.

What are the key properties of tert-butyl (1S,5S)-6-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate?

tert-butyl (1S,5S)-6-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 660.85 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,5S)-6-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 168833430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).