(2S)-1-[2-[3-[3-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

C39H52N10O6S — CID 168909862

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

(2S)-1-[2-[3-[3-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 168909862) has the molecular formula C39H52N10O6S and a molecular weight of 788.98 g/mol. Its IUPAC name is (2S)-1-[2-[3-[3-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[2-[3-[3-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 168909862
• Molecular Formula: C39H52N10O6S
• Molecular Weight: 788.98 g/mol
• Exact Mass: 788.38
• IUPAC Name: (2S)-1-[2-[3-[3-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)C(C(=O)N1CCC[C@H]1C(=O)O)c1cc(OCCCN2CCCN(c3nccc(C4=NC(C)([C@@]5(C)CCCc6sc(N)c(C#N)c65)ON4)n3)[C@@H](C)C2)no1
• InChI: InChI=1S/C39H52N10O6S/c1-23(2)31(35(50)49-17-7-10-27(49)36(51)52)28-20-30(45-54-28)53-19-9-16-47-15-8-18-48(24(3)22-47)37-42-14-12-26(43-37)34-44-39(5,55-46-34)38(4)13-6-11-29-32(38)25(21-40)33(41)56-29/h12,14,20,23-24,27,31H,6-11,13,15-19,22,41H2,1-5H3,(H,44,46)(H,51,52)/t24-,27-,31?,38-,39?/m0/s1
• InChIKey: DYYBNJMNCFXRBC-HMRQMLTNSA-N
• XLogP: 4.46
• TPSA: 208.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.98
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
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 (2S)-1-[2-[3-[3-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[2-[3-[3-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (CID 168909862) is (2S)-1-[2-[3-[3-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S)-1-[2-[3-[3-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is CC(C)C(C(=O)N1CCC[C@H]1C(=O)O)c1cc(OCCCN2CCCN(c3nccc(C4=NC(C)([C@@]5(C)CCCc6sc(N)c(C#N)c65)ON4)n3)[C@@H](C)C2)no1.

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

The InChIKey is DYYBNJMNCFXRBC-HMRQMLTNSA-N. The full InChI is InChI=1S/C39H52N10O6S/c1-23(2)31(35(50)49-17-7-10-27(49)36(51)52)28-20-30(45-54-28)53-19-9-16-47-15-8-18-48(24(3)22-47)37-42-14-12-26(43-37)34-44-39(5,55-46-34)38(4)13-6-11-29-32(38)25(21-40)33(41)56-29/h12,14,20,23-24,27,31H,6-11,13,15-19,22,41H2,1-5H3,(H,44,46)(H,51,52)/t24-,27-,31?,38-,39?/m0/s1.

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

(2S)-1-[2-[3-[3-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 788.98 g/mol, XLogP of 4.46, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[3-[3-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 168909862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).