(2S,4R)-1-[(2S)-2-[7-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C55H70N12O4S — CID 162647755

IUPAC(2S,4R)-1-[(2S)-2-[7-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCN2CCN(c3ccc(Nc4ncc5nc(Nc6ccccc6)n(C6CCCC6)c5n4)cc3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C55H70N12O4S/c1-37-48(72-36-58-37)39-21-19-38(20-22-39)33-56-51(70)46-32-44(68)35-66(46)52(71)49(55(2,3)4)62-47(69)18-10-5-6-13-27-64-28-30-65(31-29-64)42-25-23-41(24-26-42)59-53-57-34-45-50(63-53)67(43-16-11-12-17-43)54(61-45)60-40-14-8-7-9-15-40/h7-9,14-15,19-26,34,36,43-44,46,49,68H,5-6,10-13,16-18,27-33,35H2,1-4H3,(H,56,70)(H,60,61)(H,62,69)(H,57,59,63)/t44-,46+,49-/m1/s1
InChIKeyMCPFQJKJCFMAIH-CRHSMECVSA-N
MW995.31 g/mol
LogP8.74
Rot. Bonds19

About (2S,4R)-1-[(2S)-2-[7-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[7-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 162647755) has the molecular formula C55H70N12O4S and a molecular weight of 995.31 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[7-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[7-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID162647755
Molecular FormulaC55H70N12O4S
Molecular Weight995.31 g/mol
Exact Mass994.54
IUPAC Name(2S,4R)-1-[(2S)-2-[7-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCN2CCN(c3ccc(Nc4ncc5nc(Nc6ccccc6)n(C6CCCC6)c5n4)cc3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C55H70N12O4S/c1-37-48(72-36-58-37)39-21-19-38(20-22-39)33-56-51(70)46-32-44(68)35-66(46)52(71)49(55(2,3)4)62-47(69)18-10-5-6-13-27-64-28-30-65(31-29-64)42-25-23-41(24-26-42)59-53-57-34-45-50(63-53)67(43-16-11-12-17-43)54(61-45)60-40-14-8-7-9-15-40/h7-9,14-15,19-26,34,36,43-44,46,49,68H,5-6,10-13,16-18,27-33,35H2,1-4H3,(H,56,70)(H,60,61)(H,62,69)(H,57,59,63)/t44-,46+,49-/m1/s1
InChIKeyMCPFQJKJCFMAIH-CRHSMECVSA-N
XLogP8.74
TPSA185.77 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.31
LogP ≤ 58.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[(2S)-2-[7-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[7-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[7-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 162647755) is (2S,4R)-1-[(2S)-2-[7-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[7-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[7-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCN2CCN(c3ccc(Nc4ncc5nc(Nc6ccccc6)n(C6CCCC6)c5n4)cc3)CC2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[7-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is MCPFQJKJCFMAIH-CRHSMECVSA-N. The full InChI is InChI=1S/C55H70N12O4S/c1-37-48(72-36-58-37)39-21-19-38(20-22-39)33-56-51(70)46-32-44(68)35-66(46)52(71)49(55(2,3)4)62-47(69)18-10-5-6-13-27-64-28-30-65(31-29-64)42-25-23-41(24-26-42)59-53-57-34-45-50(63-53)67(43-16-11-12-17-43)54(61-45)60-40-14-8-7-9-15-40/h7-9,14-15,19-26,34,36,43-44,46,49,68H,5-6,10-13,16-18,27-33,35H2,1-4H3,(H,56,70)(H,60,61)(H,62,69)(H,57,59,63)/t44-,46+,49-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[7-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[7-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 995.31 g/mol, XLogP of 8.74, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[7-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162647755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).