(2S,4R)-1-[(2S)-2-[[10-[4-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C61H77F4N13O7S — CID 176766545

About (2S,4R)-1-[(2S)-2-[[10-[4-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]-10-oxodecanoyl]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-[[10-[4-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 176766545) has the molecular formula C61H77F4N13O7S and a molecular weight of 1212.43 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[10-[4-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]-10-oxodecanoyl]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-[[10-[4-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 176766545
• Molecular Formula: C61H77F4N13O7S
• Molecular Weight: 1212.43 g/mol
• Exact Mass: 1211.57
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[10-[4-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]-10-oxodecanoyl]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)CCCCCCCCC(=O)N2CCC(Oc3cc(F)c(-c4cc(Cn5cnc6c(N)ncnc65)c(N5CCC[C@](N)([C@H](O)C(F)F)C5)cn4)cc3F)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C61H77F4N13O7S/c1-36-52(86-35-73-36)38-16-14-37(15-17-38)28-69-58(83)46-25-40(79)31-78(46)59(84)53(60(2,3)4)74-49(80)12-9-7-5-6-8-10-13-50(81)75-22-18-41(19-23-75)85-48-27-43(62)42(26-44(48)63)45-24-39(30-77-34-72-51-56(66)70-33-71-57(51)77)47(29-68-45)76-21-11-20-61(67,32-76)54(82)55(64)65/h14-17,24,26-27,29,33-35,40-41,46,53-55,79,82H,5-13,18-23,25,28,30-32,67H2,1-4H3,(H,69,83)(H,74,80)(H2,66,70,71)/t40-,46+,53-,54-,61-/m1/s1
• InChIKey: HEIUOGPWWKSHKL-RUVBFMHHSA-N
• XLogP: 7.45
• TPSA: 273.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1212.43
LogP ≤ 5	7.45
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-[[10-[4-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]-10-oxodecanoyl]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-[[10-[4-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 176766545) is (2S,4R)-1-[(2S)-2-[[10-[4-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]-10-oxodecanoyl]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-[[10-[4-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]-10-oxodecanoyl]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-[[10-[4-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]-10-oxodecanoyl]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)CCCCCCCCC(=O)N2CCC(Oc3cc(F)c(-c4cc(Cn5cnc6c(N)ncnc65)c(N5CCC[C@](N)([C@H](O)C(F)F)C5)cn4)cc3F)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[10-[4-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is HEIUOGPWWKSHKL-RUVBFMHHSA-N. The full InChI is InChI=1S/C61H77F4N13O7S/c1-36-52(86-35-73-36)38-16-14-37(15-17-38)28-69-58(83)46-25-40(79)31-78(46)59(84)53(60(2,3)4)74-49(80)12-9-7-5-6-8-10-13-50(81)75-22-18-41(19-23-75)85-48-27-43(62)42(26-44(48)63)45-24-39(30-77-34-72-51-56(66)70-33-71-57(51)77)47(29-68-45)76-21-11-20-61(67,32-76)54(82)55(64)65/h14-17,24,26-27,29,33-35,40-41,46,53-55,79,82H,5-13,18-23,25,28,30-32,67H2,1-4H3,(H,69,83)(H,74,80)(H2,66,70,71)/t40-,46+,53-,54-,61-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[10-[4-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]-10-oxodecanoyl]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-[[10-[4-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]-10-oxodecanoyl]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 1212.43 g/mol, XLogP of 7.45, 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-[[10-[4-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]-10-oxodecanoyl]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 176766545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).