(2S,4R)-1-[2-[6-[4-[2-[2-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C58H78FN13O7S — CID 135390065

About (2S,4R)-1-[2-[6-[4-[2-[2-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[6-[4-[2-[2-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 135390065) has the molecular formula C58H78FN13O7S and a molecular weight of 1120.41 g/mol. Its IUPAC name is (2S,4R)-1-[2-[6-[4-[2-[2-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[6-[4-[2-[2-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 135390065
• Molecular Formula: C58H78FN13O7S
• Molecular Weight: 1120.41 g/mol
• Exact Mass: 1119.59
• IUPAC Name: (2S,4R)-1-[2-[6-[4-[2-[2-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CCCCCCNC(=O)Nc1cc(-c2cc3cnc(NCCOCCOCc4cn(CCCCCC(=O)NC(C(=O)N5C[C@H](O)C[C@H]5C(=O)NC(C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)nn4)nc3nc2C)c(C)cc1F
• InChI: InChI=1S/C58H78FN13O7S/c1-9-10-11-14-21-61-57(77)66-48-30-45(36(2)27-47(48)59)46-28-42-31-62-56(68-53(42)64-38(46)4)60-22-24-78-25-26-79-34-43-32-71(70-69-43)23-15-12-13-16-50(74)67-52(58(6,7)8)55(76)72-33-44(73)29-49(72)54(75)65-37(3)40-17-19-41(20-18-40)51-39(5)63-35-80-51/h17-20,27-28,30-32,35,37,44,49,52,73H,9-16,21-26,29,33-34H2,1-8H3,(H,65,75)(H,67,74)(H2,61,66,77)(H,60,62,64,68)/t37?,44-,49+,52?/m1/s1
• InChIKey: SIHSZSVZKDZNIS-HLHLXGDJSA-N
• XLogP: 8.75
• TPSA: 252.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1120.41
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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-[2-[6-[4-[2-[2-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[6-[4-[2-[2-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 135390065) is (2S,4R)-1-[2-[6-[4-[2-[2-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[6-[4-[2-[2-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[6-[4-[2-[2-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CCCCCCNC(=O)Nc1cc(-c2cc3cnc(NCCOCCOCc4cn(CCCCCC(=O)NC(C(=O)N5C[C@H](O)C[C@H]5C(=O)NC(C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)nn4)nc3nc2C)c(C)cc1F.

What is the InChIKey of (2S,4R)-1-[2-[6-[4-[2-[2-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is SIHSZSVZKDZNIS-HLHLXGDJSA-N. The full InChI is InChI=1S/C58H78FN13O7S/c1-9-10-11-14-21-61-57(77)66-48-30-45(36(2)27-47(48)59)46-28-42-31-62-56(68-53(42)64-38(46)4)60-22-24-78-25-26-79-34-43-32-71(70-69-43)23-15-12-13-16-50(74)67-52(58(6,7)8)55(76)72-33-44(73)29-49(72)54(75)65-37(3)40-17-19-41(20-18-40)51-39(5)63-35-80-51/h17-20,27-28,30-32,35,37,44,49,52,73H,9-16,21-26,29,33-34H2,1-8H3,(H,65,75)(H,67,74)(H2,61,66,77)(H,60,62,64,68)/t37?,44-,49+,52?/m1/s1.

What are the key properties of (2S,4R)-1-[2-[6-[4-[2-[2-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[6-[4-[2-[2-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1120.41 g/mol, XLogP of 8.75, 28 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[6-[4-[2-[2-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135390065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).