(2S,4R)-1-[(2S)-2-[4-[4-[[1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C57H71F4N13O6S — CID 176766588

About (2S,4R)-1-[(2S)-2-[4-[4-[[1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]piperidin-1-yl]butanoylamino]-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-[4-[[1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 176766588) has the molecular formula C57H71F4N13O6S and a molecular weight of 1142.34 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[4-[[1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]piperidin-1-yl]butanoylamino]-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-[4-[[1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 176766588
• Molecular Formula: C57H71F4N13O6S
• Molecular Weight: 1142.34 g/mol
• Exact Mass: 1141.53
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[4-[[1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCCC(NC4CCN(CCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)(C(O)C(F)F)C3)cn2)cc1F
• InChI: InChI=1S/C57H71F4N13O6S/c1-32(34-10-12-35(13-11-34)48-33(2)67-31-81-48)68-54(78)43-22-38(75)27-74(43)55(79)49(56(3,4)5)69-46(76)9-7-17-71-19-14-37(15-20-71)70-57(50(77)51(60)61)16-8-18-72(28-57)44-25-63-42(39-23-41(59)45(80-6)24-40(39)58)21-36(44)26-73-30-66-47-52(62)64-29-65-53(47)73/h10-13,21,23-25,29-32,37-38,43,49-51,70,75,77H,7-9,14-20,22,26-28H2,1-6H3,(H,68,78)(H,69,76)(H2,62,64,65)/t32-,38+,43-,49+,50?,57?/m0/s1
• InChIKey: WSOROAXFTZIXNO-JEWBNPBISA-N
• XLogP: 6.41
• TPSA: 242.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1142.34
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]piperidin-1-yl]butanoylamino]-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-[4-[[1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 176766588) is (2S,4R)-1-[(2S)-2-[4-[4-[[1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]piperidin-1-yl]butanoylamino]-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-[4-[[1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]piperidin-1-yl]butanoylamino]-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-[4-[[1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is COc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCCC(NC4CCN(CCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)(C(O)C(F)F)C3)cn2)cc1F.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[4-[[1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is WSOROAXFTZIXNO-JEWBNPBISA-N. The full InChI is InChI=1S/C57H71F4N13O6S/c1-32(34-10-12-35(13-11-34)48-33(2)67-31-81-48)68-54(78)43-22-38(75)27-74(43)55(79)49(56(3,4)5)69-46(76)9-7-17-71-19-14-37(15-20-71)70-57(50(77)51(60)61)16-8-18-72(28-57)44-25-63-42(39-23-41(59)45(80-6)24-40(39)58)21-36(44)26-73-30-66-47-52(62)64-29-65-53(47)73/h10-13,21,23-25,29-32,37-38,43,49-51,70,75,77H,7-9,14-20,22,26-28H2,1-6H3,(H,68,78)(H,69,76)(H2,62,64,65)/t32-,38+,43-,49+,50?,57?/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[4-[[1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]piperidin-1-yl]butanoylamino]-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-[4-[[1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]piperidin-1-yl]butanoylamino]-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 1142.34 g/mol, XLogP of 6.41, 19 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[4-[[1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]piperidin-1-yl]butanoylamino]-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 176766588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).