(2S,4R)-1-[(2S)-2-[4-[2-[4-[[1-[[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]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]ethoxy]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[3-fluoro-2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

C51H61FN14O7S2 — CID 178085894

About (2S,4R)-1-[(2S)-2-[4-[2-[4-[[1-[[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]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]ethoxy]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[3-fluoro-2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[2-[4-[[1-[[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]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]ethoxy]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[3-fluoro-2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 178085894) has the molecular formula C51H61FN14O7S2 and a molecular weight of 1065.27 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[2-[4-[[1-[[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]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]ethoxy]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[3-fluoro-2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-[2-[4-[[1-[[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]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]ethoxy]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[3-fluoro-2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 178085894
• Molecular Formula: C51H61FN14O7S2
• Molecular Weight: 1065.27 g/mol
• Exact Mass: 1064.43
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[2-[4-[[1-[[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]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]ethoxy]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[3-fluoro-2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(OCCN3CCN(CC4(COc5nccc(-c6noc([C@@]7(C)CCCc8sc(N)c(C#N)c87)n6)n5)CC4)CC3)nn2)c(O)c1F
• InChI: InChI=1S/C51H61FN14O7S2/c1-28(2)41(47(70)65-23-31(67)21-36(65)46(69)57-29(3)32-8-9-33(40(52)42(32)68)43-30(4)56-27-74-43)66-24-38(60-62-66)71-20-19-63-15-17-64(18-16-63)25-51(12-13-51)26-72-49-55-14-10-35(58-49)45-59-48(73-61-45)50(5)11-6-7-37-39(50)34(22-53)44(54)75-37/h8-10,14,24,27-29,31,36,41,67-68H,6-7,11-13,15-21,23,25-26,54H2,1-5H3,(H,57,69)/t29-,31+,36-,41-,50-/m0/s1
• InChIKey: ZBMYYPSIEWCTKB-YHWHAHRTSA-N
• XLogP: 5.44
• TPSA: 272.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.27
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[2-[4-[[1-[[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]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]ethoxy]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[3-fluoro-2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[2-[4-[[1-[[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]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]ethoxy]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[3-fluoro-2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 178085894) is (2S,4R)-1-[(2S)-2-[4-[2-[4-[[1-[[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]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]ethoxy]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[3-fluoro-2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[2-[4-[[1-[[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]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]ethoxy]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[3-fluoro-2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[2-[4-[[1-[[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]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]ethoxy]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[3-fluoro-2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(OCCN3CCN(CC4(COc5nccc(-c6noc([C@@]7(C)CCCc8sc(N)c(C#N)c87)n6)n5)CC4)CC3)nn2)c(O)c1F.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[2-[4-[[1-[[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]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]ethoxy]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[3-fluoro-2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is ZBMYYPSIEWCTKB-YHWHAHRTSA-N. The full InChI is InChI=1S/C51H61FN14O7S2/c1-28(2)41(47(70)65-23-31(67)21-36(65)46(69)57-29(3)32-8-9-33(40(52)42(32)68)43-30(4)56-27-74-43)66-24-38(60-62-66)71-20-19-63-15-17-64(18-16-63)25-51(12-13-51)26-72-49-55-14-10-35(58-49)45-59-48(73-61-45)50(5)11-6-7-37-39(50)34(22-53)44(54)75-37/h8-10,14,24,27-29,31,36,41,67-68H,6-7,11-13,15-21,23,25-26,54H2,1-5H3,(H,57,69)/t29-,31+,36-,41-,50-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[2-[4-[[1-[[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]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]ethoxy]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[3-fluoro-2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[2-[4-[[1-[[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]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]ethoxy]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[3-fluoro-2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1065.27 g/mol, XLogP of 5.44, 18 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[2-[4-[[1-[[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]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]ethoxy]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[3-fluoro-2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 178085894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).