(2S,4R)-1-[(2S)-2-[[8-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C60H73F6N13O7S — CID 176766595

About (2S,4R)-1-[(2S)-2-[[8-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[8-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 176766595) has the molecular formula C60H73F6N13O7S and a molecular weight of 1234.38 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[8-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[8-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 176766595
• Molecular Formula: C60H73F6N13O7S
• Molecular Weight: 1234.38 g/mol
• Exact Mass: 1233.54
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[8-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCC(=O)N2CCC(Nc3ncnc4c3ncn4Cc3cc(-c4cc(F)c(OC(F)F)cc4F)ncc3N3CCC[C@](N)([C@@H](O)C(F)F)C3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C60H73F6N13O7S/c1-34-50(87-33-73-34)36-14-12-35(13-15-36)26-69-56(84)44-23-39(80)29-79(44)57(85)51(59(2,3)4)75-47(81)10-7-5-6-8-11-48(82)76-20-16-38(17-21-76)74-54-49-55(71-31-70-54)78(32-72-49)28-37-22-43(40-24-42(62)46(25-41(40)61)86-58(65)66)68-27-45(37)77-19-9-18-60(67,30-77)52(83)53(63)64/h12-15,22,24-25,27,31-33,38-39,44,51-53,58,80,83H,5-11,16-21,23,26,28-30,67H2,1-4H3,(H,69,84)(H,75,81)(H,70,71,74)/t39-,44+,51-,52+,60-/m1/s1
• InChIKey: JSOPQQUAQITHDW-BFIULGAXSA-N
• XLogP: 7.72
• TPSA: 259.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1234.38
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[8-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[8-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 176766595) is (2S,4R)-1-[(2S)-2-[[8-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[8-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[8-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCC(=O)N2CCC(Nc3ncnc4c3ncn4Cc3cc(-c4cc(F)c(OC(F)F)cc4F)ncc3N3CCC[C@](N)([C@@H](O)C(F)F)C3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[8-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is JSOPQQUAQITHDW-BFIULGAXSA-N. The full InChI is InChI=1S/C60H73F6N13O7S/c1-34-50(87-33-73-34)36-14-12-35(13-15-36)26-69-56(84)44-23-39(80)29-79(44)57(85)51(59(2,3)4)75-47(81)10-7-5-6-8-11-48(82)76-20-16-38(17-21-76)74-54-49-55(71-31-70-54)78(32-72-49)28-37-22-43(40-24-42(62)46(25-41(40)61)86-58(65)66)68-27-45(37)77-19-9-18-60(67,30-77)52(83)53(63)64/h12-15,22,24-25,27,31-33,38-39,44,51-53,58,80,83H,5-11,16-21,23,26,28-30,67H2,1-4H3,(H,69,84)(H,75,81)(H,70,71,74)/t39-,44+,51-,52+,60-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[8-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[8-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1234.38 g/mol, XLogP of 7.72, 23 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-[[8-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176766595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).