(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-[3-[1-(oxan-4-yl)triazol-4-yl]pyrazol-1-yl]pyrimidin-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

C64H75N17O6S2 — CID 177320936

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-[3-[1-(oxan-4-yl)triazol-4-yl]pyrazol-1-yl]pyrimidin-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-[3-[1-(oxan-4-yl)triazol-4-yl]pyrazol-1-yl]pyrimidin-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 177320936) has the molecular formula C64H75N17O6S2 and a molecular weight of 1242.55 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-[3-[1-(oxan-4-yl)triazol-4-yl]pyrazol-1-yl]pyrimidin-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-[3-[1-(oxan-4-yl)triazol-4-yl]pyrazol-1-yl]pyrimidin-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: 177320936
• Molecular Formula: C64H75N17O6S2
• Molecular Weight: 1242.55 g/mol
• Exact Mass: 1241.55
• 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-[3-[1-(oxan-4-yl)triazol-4-yl]pyrazol-1-yl]pyrimidin-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(-n6ccc(-c7cn(C8CCOCC8)nn7)n6)nc(-c6noc7c6CCC[C@@]76CCCc7sc(N)c(C#N)c76)n5)CC4)CC3)nn2)C(C)(C)C)cc1
• InChI: InChI=1S/C64H75N17O6S2/c1-37(39-10-12-41(13-11-39)55-38(2)67-36-88-55)68-60(83)49-28-43(82)31-78(49)61(84)56(62(3,4)5)81-32-47(71-76-81)40-14-23-77(24-15-40)34-63(21-22-63)35-86-52-29-51(79-25-16-46(73-79)48-33-80(75-72-48)42-17-26-85-27-18-42)69-59(70-52)54-44-8-6-19-64(57(44)87-74-54)20-7-9-50-53(64)45(30-65)58(66)89-50/h10-13,16,25,29,32-33,36-37,40,42-43,49,56,82H,6-9,14-15,17-24,26-28,31,34-35,66H2,1-5H3,(H,68,83)/t37-,43+,49-,56+,64-/m0/s1
• InChIKey: YYAXWWQILCVSPM-XSIDSIESSA-N
• XLogP: 8.89
• TPSA: 285.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1242.55
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

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-[3-[1-(oxan-4-yl)triazol-4-yl]pyrazol-1-yl]pyrimidin-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-[3-[1-(oxan-4-yl)triazol-4-yl]pyrazol-1-yl]pyrimidin-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 177320936) 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-[3-[1-(oxan-4-yl)triazol-4-yl]pyrazol-1-yl]pyrimidin-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-[3-[1-(oxan-4-yl)triazol-4-yl]pyrazol-1-yl]pyrimidin-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-[3-[1-(oxan-4-yl)triazol-4-yl]pyrazol-1-yl]pyrimidin-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(-n6ccc(-c7cn(C8CCOCC8)nn7)n6)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-[3-[1-(oxan-4-yl)triazol-4-yl]pyrazol-1-yl]pyrimidin-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 YYAXWWQILCVSPM-XSIDSIESSA-N. The full InChI is InChI=1S/C64H75N17O6S2/c1-37(39-10-12-41(13-11-39)55-38(2)67-36-88-55)68-60(83)49-28-43(82)31-78(49)61(84)56(62(3,4)5)81-32-47(71-76-81)40-14-23-77(24-15-40)34-63(21-22-63)35-86-52-29-51(79-25-16-46(73-79)48-33-80(75-72-48)42-17-26-85-27-18-42)69-59(70-52)54-44-8-6-19-64(57(44)87-74-54)20-7-9-50-53(64)45(30-65)58(66)89-50/h10-13,16,25,29,32-33,36-37,40,42-43,49,56,82H,6-9,14-15,17-24,26-28,31,34-35,66H2,1-5H3,(H,68,83)/t37-,43+,49-,56+,64-/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-[3-[1-(oxan-4-yl)triazol-4-yl]pyrazol-1-yl]pyrimidin-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-[3-[1-(oxan-4-yl)triazol-4-yl]pyrazol-1-yl]pyrimidin-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 1242.55 g/mol, XLogP of 8.89, 16 rotatable bonds, 3 hydrogen bond donors, and 23 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-[3-[1-(oxan-4-yl)triazol-4-yl]pyrazol-1-yl]pyrimidin-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 177320936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).