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

C57H76FN13O5S — CID 135390115

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

(2S,4R)-1-[(2R)-2-[6-[4-[4-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]butyl]triazol-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 135390115) has the molecular formula C57H76FN13O5S and a molecular weight of 1074.39 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[6-[4-[4-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]butyl]triazol-1-yl]hexanoylamino]-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-[(2R)-2-[6-[4-[4-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]butyl]triazol-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 135390115
• Molecular Formula: C57H76FN13O5S
• Molecular Weight: 1074.39 g/mol
• Exact Mass: 1073.58
• IUPAC Name: (2S,4R)-1-[(2R)-2-[6-[4-[4-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]butyl]triazol-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CCCCCCNC(=O)Nc1cc(-c2cc3cnc(NCCCCc4cn(CCCCCC(=O)N[C@@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)nn4)nc3nc2C)c(C)cc1F
• InChI: InChI=1S/C57H76FN13O5S/c1-9-10-11-15-25-60-56(76)65-47-30-44(35(2)27-46(47)58)45-28-41-31-61-55(67-52(41)63-37(45)4)59-24-16-14-18-42-32-70(69-68-42)26-17-12-13-19-49(73)66-51(57(6,7)8)54(75)71-33-43(72)29-48(71)53(74)64-36(3)39-20-22-40(23-21-39)50-38(5)62-34-77-50/h20-23,27-28,30-32,34,36,43,48,51,72H,9-19,24-26,29,33H2,1-8H3,(H,64,74)(H,66,73)(H2,60,65,76)(H,59,61,63,67)/t36-,43+,48-,51-/m0/s1
• InChIKey: VVNWECCAKQZMIB-GEILYOODSA-N
• XLogP: 9.54
• TPSA: 234.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1074.39
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-[(2R)-2-[6-[4-[4-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]butyl]triazol-1-yl]hexanoylamino]-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-[(2R)-2-[6-[4-[4-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]butyl]triazol-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 135390115) is (2S,4R)-1-[(2R)-2-[6-[4-[4-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]butyl]triazol-1-yl]hexanoylamino]-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-[(2R)-2-[6-[4-[4-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]butyl]triazol-1-yl]hexanoylamino]-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-[(2R)-2-[6-[4-[4-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]butyl]triazol-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CCCCCCNC(=O)Nc1cc(-c2cc3cnc(NCCCCc4cn(CCCCCC(=O)N[C@@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)nn4)nc3nc2C)c(C)cc1F.

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

The InChIKey is VVNWECCAKQZMIB-GEILYOODSA-N. The full InChI is InChI=1S/C57H76FN13O5S/c1-9-10-11-15-25-60-56(76)65-47-30-44(35(2)27-46(47)58)45-28-41-31-61-55(67-52(41)63-37(45)4)59-24-16-14-18-42-32-70(69-68-42)26-17-12-13-19-49(73)66-51(57(6,7)8)54(75)71-33-43(72)29-48(71)53(74)64-36(3)39-20-22-40(23-21-39)50-38(5)62-34-77-50/h20-23,27-28,30-32,34,36,43,48,51,72H,9-19,24-26,29,33H2,1-8H3,(H,64,74)(H,66,73)(H2,60,65,76)(H,59,61,63,67)/t36-,43+,48-,51-/m0/s1.

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

(2S,4R)-1-[(2R)-2-[6-[4-[4-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]butyl]triazol-1-yl]hexanoylamino]-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 1074.39 g/mol, XLogP of 9.54, 25 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[6-[4-[4-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]butyl]triazol-1-yl]hexanoylamino]-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 135390115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).