(2S,4R)-1-[(2S)-2-[4-[4-[(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]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[5-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-2-yl]methyl]pyrrolidine-2-carboxamide

C49H60N14O6S2 — CID 178086093

About (2S,4R)-1-[(2S)-2-[4-[4-[(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]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[5-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-2-yl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[4-[(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]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[5-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-2-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 178086093) has the molecular formula C49H60N14O6S2 and a molecular weight of 1005.24 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[4-[(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]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[5-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-2-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-[4-[(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]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[5-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-2-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 178086093
• Molecular Formula: C49H60N14O6S2
• Molecular Weight: 1005.24 g/mol
• Exact Mass: 1004.43
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[4-[(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]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[5-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-2-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1nc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(OCCCCN3CCCN(c4nccc(-c5noc([C@@]6(C)CCCc7sc(N)c(C#N)c76)n5)n4)[C@@H](C)C3)nn2)sc1-c1ccc(O)cc1
• InChI: InChI=1S/C49H60N14O6S2/c1-28(2)41(46(67)62-26-33(65)22-36(62)45(66)53-24-39-54-30(4)42(71-39)31-11-13-32(64)14-12-31)63-27-38(57-59-63)68-21-7-6-18-60-19-9-20-61(29(3)25-60)48-52-17-15-35(55-48)44-56-47(69-58-44)49(5)16-8-10-37-40(49)34(23-50)43(51)70-37/h11-15,17,27-29,33,36,41,64-65H,6-10,16,18-22,24-26,51H2,1-5H3,(H,53,66)/t29-,33+,36-,41-,49-/m0/s1
• InChIKey: LFVXCASBLSAAMM-UTYJQSOXSA-N
• XLogP: 5.65
• TPSA: 263.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.24
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[(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]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[5-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-2-yl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[(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]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[5-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-2-yl]methyl]pyrrolidine-2-carboxamide (CID 178086093) is (2S,4R)-1-[(2S)-2-[4-[4-[(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]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[5-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-2-yl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[4-[(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]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[5-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-2-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[4-[(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]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[5-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-2-yl]methyl]pyrrolidine-2-carboxamide is Cc1nc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(OCCCCN3CCCN(c4nccc(-c5noc([C@@]6(C)CCCc7sc(N)c(C#N)c76)n5)n4)[C@@H](C)C3)nn2)sc1-c1ccc(O)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[4-[(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]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[5-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-2-yl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is LFVXCASBLSAAMM-UTYJQSOXSA-N. The full InChI is InChI=1S/C49H60N14O6S2/c1-28(2)41(46(67)62-26-33(65)22-36(62)45(66)53-24-39-54-30(4)42(71-39)31-11-13-32(64)14-12-31)63-27-38(57-59-63)68-21-7-6-18-60-19-9-20-61(29(3)25-60)48-52-17-15-35(55-48)44-56-47(69-58-44)49(5)16-8-10-37-40(49)34(23-50)43(51)70-37/h11-15,17,27-29,33,36,41,64-65H,6-10,16,18-22,24-26,51H2,1-5H3,(H,53,66)/t29-,33+,36-,41-,49-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[4-[(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]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[5-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-2-yl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[4-[(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]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[5-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-2-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1005.24 g/mol, XLogP of 5.65, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[4-[(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]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[5-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-2-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 178086093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).