methyl 2-[4-[5-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]pentyl]imidazol-1-yl]-3-methylbutanoate

C36H48N10O3S — CID 168909839

About methyl 2-[4-[5-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]pentyl]imidazol-1-yl]-3-methylbutanoate

methyl 2-[4-[5-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]pentyl]imidazol-1-yl]-3-methylbutanoate (PubChem CID 168909839) has the molecular formula C36H48N10O3S and a molecular weight of 700.91 g/mol. Its IUPAC name is methyl 2-[4-[5-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]pentyl]imidazol-1-yl]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl 2-[4-[5-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]pentyl]imidazol-1-yl]-3-methylbutanoate
• PubChem CID: 168909839
• Molecular Formula: C36H48N10O3S
• Molecular Weight: 700.91 g/mol
• Exact Mass: 700.36
• IUPAC Name: methyl 2-[4-[5-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]pentyl]imidazol-1-yl]-3-methylbutanoate
• SMILES: COC(=O)C(C(C)C)n1cnc(CCCCCN2CCCN(c3nccc(-c4noc([C@@]5(C)CCCc6sc(N)c(C#N)c65)n4)n3)[C@@H](C)C2)c1
• InChI: InChI=1S/C36H48N10O3S/c1-23(2)30(33(47)48-5)45-21-25(40-22-45)11-7-6-8-16-44-17-10-18-46(24(3)20-44)35-39-15-13-27(41-35)32-42-34(49-43-32)36(4)14-9-12-28-29(36)26(19-37)31(38)50-28/h13,15,21-24,30H,6-12,14,16-18,20,38H2,1-5H3/t24-,30?,36-/m0/s1
• InChIKey: RLQMWOPUOHMNIZ-RGOLELIPSA-N
• XLogP: 5.56
• TPSA: 165.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.91
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[5-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]pentyl]imidazol-1-yl]-3-methylbutanoate?

The IUPAC name of methyl 2-[4-[5-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]pentyl]imidazol-1-yl]-3-methylbutanoate (CID 168909839) is methyl 2-[4-[5-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]pentyl]imidazol-1-yl]-3-methylbutanoate.

What is the SMILES notation for methyl 2-[4-[5-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]pentyl]imidazol-1-yl]-3-methylbutanoate?

The canonical SMILES for methyl 2-[4-[5-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]pentyl]imidazol-1-yl]-3-methylbutanoate is COC(=O)C(C(C)C)n1cnc(CCCCCN2CCCN(c3nccc(-c4noc([C@@]5(C)CCCc6sc(N)c(C#N)c65)n4)n3)[C@@H](C)C2)c1.

What is the InChIKey of methyl 2-[4-[5-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]pentyl]imidazol-1-yl]-3-methylbutanoate?

The InChIKey is RLQMWOPUOHMNIZ-RGOLELIPSA-N. The full InChI is InChI=1S/C36H48N10O3S/c1-23(2)30(33(47)48-5)45-21-25(40-22-45)11-7-6-8-16-44-17-10-18-46(24(3)20-44)35-39-15-13-27(41-35)32-42-34(49-43-32)36(4)14-9-12-28-29(36)26(19-37)31(38)50-28/h13,15,21-24,30H,6-12,14,16-18,20,38H2,1-5H3/t24-,30?,36-/m0/s1.

What are the key properties of methyl 2-[4-[5-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]pentyl]imidazol-1-yl]-3-methylbutanoate?

methyl 2-[4-[5-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]pentyl]imidazol-1-yl]-3-methylbutanoate has a molecular weight of 700.91 g/mol, XLogP of 5.56, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[5-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]pentyl]imidazol-1-yl]-3-methylbutanoate is sourced from PubChem (CID 168909839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).