(2S,4R)-1-[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-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C57H76FN13O5S — CID 135390117

IUPAC(2S,4R)-1-[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-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCCCCCCNC(=O)Nc1cc(-c2cc3cnc(NCCCCc4cn(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
InChIInChI=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?/m1/s1
InChIKeyVVNWECCAKQZMIB-RAKPRGLLSA-N
MW1074.39 g/mol
LogP9.54
Rot. Bonds25

About (2S,4R)-1-[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-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[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-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 135390117) has the molecular formula C57H76FN13O5S and a molecular weight of 1074.39 g/mol. Its IUPAC name is (2S,4R)-1-[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-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[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-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID135390117
Molecular FormulaC57H76FN13O5S
Molecular Weight1074.39 g/mol
Exact Mass1073.58
IUPAC Name(2S,4R)-1-[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-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCCCCCCNC(=O)Nc1cc(-c2cc3cnc(NCCCCc4cn(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
InChIInChI=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?/m1/s1
InChIKeyVVNWECCAKQZMIB-RAKPRGLLSA-N
XLogP9.54
TPSA234.17 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001074.39
LogP ≤ 59.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[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-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[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-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[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-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 135390117) is (2S,4R)-1-[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-[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-[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-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[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-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CCCCCCNC(=O)Nc1cc(-c2cc3cnc(NCCCCc4cn(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-[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-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is VVNWECCAKQZMIB-RAKPRGLLSA-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?/m1/s1.
What are the key properties of (2S,4R)-1-[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-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[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-[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-[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-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135390117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).