(2S,4R)-1-[(2S)-2-[3-[4-[2-[4-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2-fluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C62H80F5N15O6S — CID 176766596

About (2S,4R)-1-[(2S)-2-[3-[4-[2-[4-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2-fluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]propanoylamino]-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-[3-[4-[2-[4-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2-fluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 176766596) has the molecular formula C62H80F5N15O6S and a molecular weight of 1258.48 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[4-[2-[4-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2-fluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]propanoylamino]-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-[3-[4-[2-[4-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2-fluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 176766596
• Molecular Formula: C62H80F5N15O6S
• Molecular Weight: 1258.48 g/mol
• Exact Mass: 1257.61
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[4-[2-[4-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2-fluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]propanoylamino]-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](NC(=O)CCN2CCN(CCN3CCC(Nc4ncnc5c4ncn5Cc4cc(-c5ccc(OC(F)F)cc5F)ncc4N4CCC[C@](N)([C@H](O)C(F)F)C4)CC3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C62H80F5N15O6S/c1-37(39-7-9-40(10-8-39)52-38(2)73-36-89-52)74-58(86)48-28-43(83)32-82(48)59(87)53(61(3,4)5)76-50(84)15-20-78-22-25-79(26-23-78)24-21-77-18-13-42(14-19-77)75-56-51-57(71-34-70-56)81(35-72-51)31-41-27-47(45-12-11-44(29-46(45)63)88-60(66)67)69-30-49(41)80-17-6-16-62(68,33-80)54(85)55(64)65/h7-12,27,29-30,34-37,42-43,48,53-55,60,83,85H,6,13-26,28,31-33,68H2,1-5H3,(H,74,86)(H,76,84)(H,70,71,75)/t37-,43+,48-,53+,54+,62+/m0/s1
• InChIKey: BOCHLYHIVNOGEG-HYUDGORXSA-N
• XLogP: 6.29
• TPSA: 248.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1258.48
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[3-[4-[2-[4-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2-fluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]propanoylamino]-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-[3-[4-[2-[4-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2-fluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 176766596) is (2S,4R)-1-[(2S)-2-[3-[4-[2-[4-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2-fluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]propanoylamino]-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-[3-[4-[2-[4-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2-fluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]propanoylamino]-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-[3-[4-[2-[4-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2-fluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]propanoylamino]-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](NC(=O)CCN2CCN(CCN3CCC(Nc4ncnc5c4ncn5Cc4cc(-c5ccc(OC(F)F)cc5F)ncc4N4CCC[C@](N)([C@H](O)C(F)F)C4)CC3)CC2)C(C)(C)C)cc1.

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

The InChIKey is BOCHLYHIVNOGEG-HYUDGORXSA-N. The full InChI is InChI=1S/C62H80F5N15O6S/c1-37(39-7-9-40(10-8-39)52-38(2)73-36-89-52)74-58(86)48-28-43(83)32-82(48)59(87)53(61(3,4)5)76-50(84)15-20-78-22-25-79(26-23-78)24-21-77-18-13-42(14-19-77)75-56-51-57(71-34-70-56)81(35-72-51)31-41-27-47(45-12-11-44(29-46(45)63)88-60(66)67)69-30-49(41)80-17-6-16-62(68,33-80)54(85)55(64)65/h7-12,27,29-30,34-37,42-43,48,53-55,60,83,85H,6,13-26,28,31-33,68H2,1-5H3,(H,74,86)(H,76,84)(H,70,71,75)/t37-,43+,48-,53+,54+,62+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[3-[4-[2-[4-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2-fluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]propanoylamino]-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-[3-[4-[2-[4-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2-fluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]propanoylamino]-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 1258.48 g/mol, XLogP of 6.29, 22 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-[4-[2-[4-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2-fluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]propanoylamino]-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 176766596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).