(2S,4R)-1-[(2S)-2-[7-[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-methoxyphenyl]piperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C60H79F2N13O6S — CID 176766525

About (2S,4R)-1-[(2S)-2-[7-[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-methoxyphenyl]piperidin-1-yl]heptanoylamino]-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-[7-[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-methoxyphenyl]piperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 176766525) has the molecular formula C60H79F2N13O6S and a molecular weight of 1148.44 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[7-[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-methoxyphenyl]piperidin-1-yl]heptanoylamino]-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-[7-[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-methoxyphenyl]piperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 176766525
• Molecular Formula: C60H79F2N13O6S
• Molecular Weight: 1148.44 g/mol
• Exact Mass: 1147.60
• IUPAC Name: (2S,4R)-1-[(2S)-2-[7-[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-methoxyphenyl]piperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(C2CCN(CCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)ccc1-c1cc(Cn2cnc3c(N)ncnc32)c(N2CCC[C@](N)([C@@H](O)C(F)F)C2)cn1
• InChI: InChI=1S/C60H79F2N13O6S/c1-36(38-13-15-40(16-14-38)51-37(2)69-35-82-51)70-57(79)46-28-43(76)31-75(46)58(80)52(59(3,4)5)71-49(77)12-9-7-8-10-22-72-24-19-39(20-25-72)41-17-18-44(48(27-41)81-6)45-26-42(30-74-34-68-50-55(63)66-33-67-56(50)74)47(29-65-45)73-23-11-21-60(64,32-73)53(78)54(61)62/h13-18,26-27,29,33-36,39,43,46,52-54,76,78H,7-12,19-25,28,30-32,64H2,1-6H3,(H,70,79)(H,71,77)(H2,63,66,67)/t36-,43+,46-,52+,53-,60+/m0/s1
• InChIKey: ZSMULXLMYIFUSQ-PWJHSGLLSA-N
• XLogP: 7.38
• TPSA: 256.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1148.44
LogP ≤ 5	7.38
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-[7-[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-methoxyphenyl]piperidin-1-yl]heptanoylamino]-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-[7-[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-methoxyphenyl]piperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 176766525) is (2S,4R)-1-[(2S)-2-[7-[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-methoxyphenyl]piperidin-1-yl]heptanoylamino]-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-[7-[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-methoxyphenyl]piperidin-1-yl]heptanoylamino]-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-[7-[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-methoxyphenyl]piperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is COc1cc(C2CCN(CCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)ccc1-c1cc(Cn2cnc3c(N)ncnc32)c(N2CCC[C@](N)([C@@H](O)C(F)F)C2)cn1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[7-[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-methoxyphenyl]piperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is ZSMULXLMYIFUSQ-PWJHSGLLSA-N. The full InChI is InChI=1S/C60H79F2N13O6S/c1-36(38-13-15-40(16-14-38)51-37(2)69-35-82-51)70-57(79)46-28-43(76)31-75(46)58(80)52(59(3,4)5)71-49(77)12-9-7-8-10-22-72-24-19-39(20-25-72)41-17-18-44(48(27-41)81-6)45-26-42(30-74-34-68-50-55(63)66-33-67-56(50)74)47(29-65-45)73-23-11-21-60(64,32-73)53(78)54(61)62/h13-18,26-27,29,33-36,39,43,46,52-54,76,78H,7-12,19-25,28,30-32,64H2,1-6H3,(H,70,79)(H,71,77)(H2,63,66,67)/t36-,43+,46-,52+,53-,60+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[7-[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-methoxyphenyl]piperidin-1-yl]heptanoylamino]-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-[7-[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-methoxyphenyl]piperidin-1-yl]heptanoylamino]-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 1148.44 g/mol, XLogP of 7.38, 21 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-[7-[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-methoxyphenyl]piperidin-1-yl]heptanoylamino]-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 176766525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).