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]triazol-1-yl]-3-methylbutanoate

C35H47N11O3S — CID 176737463

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]triazol-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]triazol-1-yl]-3-methylbutanoate (PubChem CID 176737463) has the molecular formula C35H47N11O3S and a molecular weight of 701.90 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]triazol-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]triazol-1-yl]-3-methylbutanoate
• PubChem CID: 176737463
• Molecular Formula: C35H47N11O3S
• Molecular Weight: 701.90 g/mol
• Exact Mass: 701.36
• 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]triazol-1-yl]-3-methylbutanoate
• SMILES: COC(=O)C(C(C)C)n1cc(CCCCCN2CCCN(c3nccc(-c4noc([C@@]5(C)CCCc6sc(N)c(C#N)c65)n4)n3)[C@@H](C)C2)nn1
• InChI: InChI=1S/C35H47N11O3S/c1-22(2)29(32(47)48-5)46-21-24(41-43-46)11-7-6-8-16-44-17-10-18-45(23(3)20-44)34-38-15-13-26(39-34)31-40-33(49-42-31)35(4)14-9-12-27-28(35)25(19-36)30(37)50-27/h13,15,21-23,29H,6-12,14,16-18,20,37H2,1-5H3/t23-,29?,35-/m0/s1
• InChIKey: PCOSIOJXQYBAHY-GXEGHDIOSA-N
• XLogP: 4.96
• TPSA: 178.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.90
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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]triazol-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]triazol-1-yl]-3-methylbutanoate (CID 176737463) 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]triazol-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]triazol-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]triazol-1-yl]-3-methylbutanoate is COC(=O)C(C(C)C)n1cc(CCCCCN2CCCN(c3nccc(-c4noc([C@@]5(C)CCCc6sc(N)c(C#N)c65)n4)n3)[C@@H](C)C2)nn1.

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]triazol-1-yl]-3-methylbutanoate?

The InChIKey is PCOSIOJXQYBAHY-GXEGHDIOSA-N. The full InChI is InChI=1S/C35H47N11O3S/c1-22(2)29(32(47)48-5)46-21-24(41-43-46)11-7-6-8-16-44-17-10-18-45(23(3)20-44)34-38-15-13-26(39-34)31-40-33(49-42-31)35(4)14-9-12-27-28(35)25(19-36)30(37)50-27/h13,15,21-23,29H,6-12,14,16-18,20,37H2,1-5H3/t23-,29?,35-/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]triazol-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]triazol-1-yl]-3-methylbutanoate has a molecular weight of 701.90 g/mol, XLogP of 4.96, 12 rotatable bonds, 1 hydrogen bond donors, and 15 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]triazol-1-yl]-3-methylbutanoate is sourced from PubChem (CID 176737463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).