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

C61H79F4N15O5S — CID 176766576

About (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-3-(difluoromethyl)phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]acetyl]amino]-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-[[2-[4-[2-[4-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-3-(difluoromethyl)phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 176766576) has the molecular formula C61H79F4N15O5S and a molecular weight of 1210.46 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-3-(difluoromethyl)phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]acetyl]amino]-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-[[2-[4-[2-[4-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-3-(difluoromethyl)phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 176766576
• Molecular Formula: C61H79F4N15O5S
• Molecular Weight: 1210.46 g/mol
• Exact Mass: 1209.60
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-3-(difluoromethyl)phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]acetyl]amino]-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)CN2CCN(CCN3CCC(c4ccc(-c5cc(Cn6cnc7c(N)ncnc76)c(N6CCC[C@](N)([C@@H](O)C(F)F)C6)cn5)c(C(F)F)c4)CC3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C61H79F4N15O5S/c1-36(38-7-9-40(10-8-38)51-37(2)72-35-86-51)73-58(84)47-27-43(81)30-80(47)59(85)52(60(3,4)5)74-49(82)31-77-23-21-76(22-24-77)20-19-75-17-13-39(14-18-75)41-11-12-44(45(25-41)54(62)63)46-26-42(29-79-34-71-50-56(66)69-33-70-57(50)79)48(28-68-46)78-16-6-15-61(67,32-78)53(83)55(64)65/h7-12,25-26,28,33-36,39,43,47,52-55,81,83H,6,13-24,27,29-32,67H2,1-5H3,(H,73,84)(H,74,82)(H2,66,69,70)/t36-,43+,47-,52+,53-,61+/m0/s1
• InChIKey: YPTRSEJWNUSJDO-GVYOOVETSA-N
• XLogP: 5.98
• TPSA: 253.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1210.46
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-3-(difluoromethyl)phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]acetyl]amino]-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-[[2-[4-[2-[4-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-3-(difluoromethyl)phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 176766576) is (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-3-(difluoromethyl)phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]acetyl]amino]-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-[[2-[4-[2-[4-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-3-(difluoromethyl)phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]acetyl]amino]-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-[[2-[4-[2-[4-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-3-(difluoromethyl)phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]acetyl]amino]-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)CN2CCN(CCN3CCC(c4ccc(-c5cc(Cn6cnc7c(N)ncnc76)c(N6CCC[C@](N)([C@@H](O)C(F)F)C6)cn5)c(C(F)F)c4)CC3)CC2)C(C)(C)C)cc1.

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

The InChIKey is YPTRSEJWNUSJDO-GVYOOVETSA-N. The full InChI is InChI=1S/C61H79F4N15O5S/c1-36(38-7-9-40(10-8-38)51-37(2)72-35-86-51)73-58(84)47-27-43(81)30-80(47)59(85)52(60(3,4)5)74-49(82)31-77-23-21-76(22-24-77)20-19-75-17-13-39(14-18-75)41-11-12-44(45(25-41)54(62)63)46-26-42(29-79-34-71-50-56(66)69-33-70-57(50)79)48(28-68-46)78-16-6-15-61(67,32-78)53(83)55(64)65/h7-12,25-26,28,33-36,39,43,47,52-55,81,83H,6,13-24,27,29-32,67H2,1-5H3,(H,73,84)(H,74,82)(H2,66,69,70)/t36-,43+,47-,52+,53-,61+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-3-(difluoromethyl)phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]acetyl]amino]-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-[[2-[4-[2-[4-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-3-(difluoromethyl)phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]acetyl]amino]-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 1210.46 g/mol, XLogP of 5.98, 19 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-3-(difluoromethyl)phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]acetyl]amino]-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 176766576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).