(2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-pyridin-3-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C59H67N13O6S2 — CID 177320888

About (2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-pyridin-3-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-pyridin-3-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 177320888) has the molecular formula C59H67N13O6S2 and a molecular weight of 1118.40 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-pyridin-3-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-pyridin-3-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 177320888
• Molecular Formula: C59H67N13O6S2
• Molecular Weight: 1118.40 g/mol
• Exact Mass: 1117.48
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-pyridin-3-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CCN(CC4(COc5cc(Oc6cccnc6)nc(-c6noc7c6CCC[C@@]76CCCc7sc(N)c(C#N)c76)n5)CC4)CC3)nn2)C(C)(C)C)cc1
• InChI: InChI=1S/C59H67N13O6S2/c1-34(36-12-14-38(15-13-36)50-35(2)63-33-79-50)64-55(74)44-25-39(73)29-71(44)56(75)51(57(3,4)5)72-30-43(67-69-72)37-16-23-70(24-17-37)31-58(20-21-58)32-76-46-26-47(77-40-9-8-22-62-28-40)66-54(65-46)49-41-10-6-18-59(52(41)78-68-49)19-7-11-45-48(59)42(27-60)53(61)80-45/h8-9,12-15,22,26,28,30,33-34,37,39,44,51,73H,6-7,10-11,16-21,23-25,29,31-32,61H2,1-5H3,(H,64,74)/t34-,39+,44-,51+,59-/m0/s1
• InChIKey: GXXJANIZXVTQBQ-CSHDMPKVSA-N
• XLogP: 9.28
• TPSA: 249.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.40
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-pyridin-3-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-pyridin-3-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 177320888) is (2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-pyridin-3-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-pyridin-3-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-pyridin-3-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CCN(CC4(COc5cc(Oc6cccnc6)nc(-c6noc7c6CCC[C@@]76CCCc7sc(N)c(C#N)c76)n5)CC4)CC3)nn2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-pyridin-3-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is GXXJANIZXVTQBQ-CSHDMPKVSA-N. The full InChI is InChI=1S/C59H67N13O6S2/c1-34(36-12-14-38(15-13-36)50-35(2)63-33-79-50)64-55(74)44-25-39(73)29-71(44)56(75)51(57(3,4)5)72-30-43(67-69-72)37-16-23-70(24-17-37)31-58(20-21-58)32-76-46-26-47(77-40-9-8-22-62-28-40)66-54(65-46)49-41-10-6-18-59(52(41)78-68-49)19-7-11-45-48(59)42(27-60)53(61)80-45/h8-9,12-15,22,26,28,30,33-34,37,39,44,51,73H,6-7,10-11,16-21,23-25,29,31-32,61H2,1-5H3,(H,64,74)/t34-,39+,44-,51+,59-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-pyridin-3-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-pyridin-3-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1118.40 g/mol, XLogP of 9.28, 15 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-pyridin-3-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177320888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).