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

C56H74FN13O5S — CID 135390068

IUPAC(2S,4R)-1-[(2R)-2-[5-[4-[4-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]butyl]triazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCCCCCCNC(=O)Nc1cc(-c2cc3cnc(NCCCCc4cn(CCCCC(=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
InChIInChI=1S/C56H74FN13O5S/c1-9-10-11-14-24-59-55(75)64-46-29-43(34(2)26-45(46)57)44-27-40-30-60-54(66-51(40)62-36(44)4)58-23-15-12-17-41-31-69(68-67-41)25-16-13-18-48(72)65-50(56(6,7)8)53(74)70-32-42(71)28-47(70)52(73)63-35(3)38-19-21-39(22-20-38)49-37(5)61-33-76-49/h19-22,26-27,29-31,33,35,42,47,50,71H,9-18,23-25,28,32H2,1-8H3,(H,63,73)(H,65,72)(H2,59,64,75)(H,58,60,62,66)/t35-,42+,47-,50-/m0/s1
InChIKeyGXFIVFFORUJTQM-UMBDDCQUSA-N
MW1060.36 g/mol
LogP9.15
Rot. Bonds24

About (2S,4R)-1-[(2R)-2-[5-[4-[4-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]butyl]triazol-1-yl]pentanoylamino]-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-[5-[4-[4-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]butyl]triazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 135390068) has the molecular formula C56H74FN13O5S and a molecular weight of 1060.36 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[5-[4-[4-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]butyl]triazol-1-yl]pentanoylamino]-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-[5-[4-[4-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]butyl]triazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID135390068
Molecular FormulaC56H74FN13O5S
Molecular Weight1060.36 g/mol
Exact Mass1059.56
IUPAC Name(2S,4R)-1-[(2R)-2-[5-[4-[4-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]butyl]triazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCCCCCCNC(=O)Nc1cc(-c2cc3cnc(NCCCCc4cn(CCCCC(=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
InChIInChI=1S/C56H74FN13O5S/c1-9-10-11-14-24-59-55(75)64-46-29-43(34(2)26-45(46)57)44-27-40-30-60-54(66-51(40)62-36(44)4)58-23-15-12-17-41-31-69(68-67-41)25-16-13-18-48(72)65-50(56(6,7)8)53(74)70-32-42(71)28-47(70)52(73)63-35(3)38-19-21-39(22-20-38)49-37(5)61-33-76-49/h19-22,26-27,29-31,33,35,42,47,50,71H,9-18,23-25,28,32H2,1-8H3,(H,63,73)(H,65,72)(H2,59,64,75)(H,58,60,62,66)/t35-,42+,47-,50-/m0/s1
InChIKeyGXFIVFFORUJTQM-UMBDDCQUSA-N
XLogP9.15
TPSA234.17 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001060.36
LogP ≤ 59.15
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-[(2R)-2-[5-[4-[4-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]butyl]triazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-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-[(2R)-2-[5-[4-[4-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]butyl]triazol-1-yl]pentanoylamino]-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-[5-[4-[4-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]butyl]triazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 135390068) is (2S,4R)-1-[(2R)-2-[5-[4-[4-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]butyl]triazol-1-yl]pentanoylamino]-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-[5-[4-[4-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]butyl]triazol-1-yl]pentanoylamino]-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-[5-[4-[4-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]butyl]triazol-1-yl]pentanoylamino]-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(CCCCC(=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-[5-[4-[4-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]butyl]triazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is GXFIVFFORUJTQM-UMBDDCQUSA-N. The full InChI is InChI=1S/C56H74FN13O5S/c1-9-10-11-14-24-59-55(75)64-46-29-43(34(2)26-45(46)57)44-27-40-30-60-54(66-51(40)62-36(44)4)58-23-15-12-17-41-31-69(68-67-41)25-16-13-18-48(72)65-50(56(6,7)8)53(74)70-32-42(71)28-47(70)52(73)63-35(3)38-19-21-39(22-20-38)49-37(5)61-33-76-49/h19-22,26-27,29-31,33,35,42,47,50,71H,9-18,23-25,28,32H2,1-8H3,(H,63,73)(H,65,72)(H2,59,64,75)(H,58,60,62,66)/t35-,42+,47-,50-/m0/s1.
What are the key properties of (2S,4R)-1-[(2R)-2-[5-[4-[4-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]butyl]triazol-1-yl]pentanoylamino]-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-[5-[4-[4-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]butyl]triazol-1-yl]pentanoylamino]-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 1060.36 g/mol, XLogP of 9.15, 24 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-[5-[4-[4-[[6-[4-fluoro-5-(hexylcarbamoylamino)-2-methylphenyl]-7-methylpyrido[2,3-d]pyrimidin-2-yl]amino]butyl]triazol-1-yl]pentanoylamino]-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 135390068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).