benzyl (2S,4R)-1-[2-[3-[3-[(3S)-4-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-yl]-3-methyl-1,4-diazepan-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate

C45H54N10O7S — CID 176737352

About benzyl (2S,4R)-1-[2-[3-[3-[(3S)-4-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-yl]-3-methyl-1,4-diazepan-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate

benzyl (2S,4R)-1-[2-[3-[3-[(3S)-4-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-yl]-3-methyl-1,4-diazepan-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 176737352) has the molecular formula C45H54N10O7S and a molecular weight of 879.06 g/mol. Its IUPAC name is benzyl (2S,4R)-1-[2-[3-[3-[(3S)-4-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-yl]-3-methyl-1,4-diazepan-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,4R)-1-[2-[3-[3-[(3S)-4-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-yl]-3-methyl-1,4-diazepan-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
• PubChem CID: 176737352
• Molecular Formula: C45H54N10O7S
• Molecular Weight: 879.06 g/mol
• Exact Mass: 878.39
• IUPAC Name: benzyl (2S,4R)-1-[2-[3-[3-[(3S)-4-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-yl]-3-methyl-1,4-diazepan-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
• SMILES: CC(C)C(C(=O)N1C[C@H](O)C[C@H]1C(=O)OCc1ccccc1)c1cc(OCCCN2CCCN(c3ccnc(-c4noc([C@@]5(C)CCCc6sc(N)c(C#N)c65)n4)n3)[C@@H](C)C2)no1
• InChI: InChI=1S/C45H54N10O7S/c1-27(2)37(42(57)55-25-30(56)21-32(55)43(58)60-26-29-11-6-5-7-12-29)33-22-36(51-61-33)59-20-10-18-53-17-9-19-54(28(3)24-53)35-14-16-48-40(49-35)41-50-44(62-52-41)45(4)15-8-13-34-38(45)31(23-46)39(47)63-34/h5-7,11-12,14,16,22,27-28,30,32,37,56H,8-10,13,15,17-21,24-26,47H2,1-4H3/t28-,30+,32-,37?,45-/m0/s1
• InChIKey: DAICLQJDRKQMGY-FQFDFHFOSA-N
• XLogP: 5.49
• TPSA: 223.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.06
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-1-[2-[3-[3-[(3S)-4-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-yl]-3-methyl-1,4-diazepan-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?

The IUPAC name of benzyl (2S,4R)-1-[2-[3-[3-[(3S)-4-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-yl]-3-methyl-1,4-diazepan-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate (CID 176737352) is benzyl (2S,4R)-1-[2-[3-[3-[(3S)-4-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-yl]-3-methyl-1,4-diazepan-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate.

What is the SMILES notation for benzyl (2S,4R)-1-[2-[3-[3-[(3S)-4-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-yl]-3-methyl-1,4-diazepan-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?

The canonical SMILES for benzyl (2S,4R)-1-[2-[3-[3-[(3S)-4-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-yl]-3-methyl-1,4-diazepan-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate is CC(C)C(C(=O)N1C[C@H](O)C[C@H]1C(=O)OCc1ccccc1)c1cc(OCCCN2CCCN(c3ccnc(-c4noc([C@@]5(C)CCCc6sc(N)c(C#N)c65)n4)n3)[C@@H](C)C2)no1.

What is the InChIKey of benzyl (2S,4R)-1-[2-[3-[3-[(3S)-4-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-yl]-3-methyl-1,4-diazepan-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?

The InChIKey is DAICLQJDRKQMGY-FQFDFHFOSA-N. The full InChI is InChI=1S/C45H54N10O7S/c1-27(2)37(42(57)55-25-30(56)21-32(55)43(58)60-26-29-11-6-5-7-12-29)33-22-36(51-61-33)59-20-10-18-53-17-9-19-54(28(3)24-53)35-14-16-48-40(49-35)41-50-44(62-52-41)45(4)15-8-13-34-38(45)31(23-46)39(47)63-34/h5-7,11-12,14,16,22,27-28,30,32,37,56H,8-10,13,15,17-21,24-26,47H2,1-4H3/t28-,30+,32-,37?,45-/m0/s1.

What are the key properties of benzyl (2S,4R)-1-[2-[3-[3-[(3S)-4-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-yl]-3-methyl-1,4-diazepan-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?

benzyl (2S,4R)-1-[2-[3-[3-[(3S)-4-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-yl]-3-methyl-1,4-diazepan-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 879.06 g/mol, XLogP of 5.49, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,4R)-1-[2-[3-[3-[(3S)-4-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-yl]-3-methyl-1,4-diazepan-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 176737352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).