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

C56H72N12O4S — CID 162674013

IUPAC(2S,4R)-1-[(2S)-2-[8-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]octanoylamino]-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)CCCCCCCN2CCN(c3ccc(Nc4ncc5nc(Nc6ccccc6)n(C6CCCC6)c5n4)cc3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C56H72N12O4S/c1-38-49(73-37-59-38)40-22-20-39(21-23-40)34-57-52(71)47-33-45(69)36-67(47)53(72)50(56(2,3)4)63-48(70)19-11-6-5-7-14-28-65-29-31-66(32-30-65)43-26-24-42(25-27-43)60-54-58-35-46-51(64-54)68(44-17-12-13-18-44)55(62-46)61-41-15-9-8-10-16-41/h8-10,15-16,20-27,35,37,44-45,47,50,69H,5-7,11-14,17-19,28-34,36H2,1-4H3,(H,57,71)(H,61,62)(H,63,70)(H,58,60,64)/t45-,47+,50-/m1/s1
InChIKeyOAEOAAWVWTZNON-KHDRDAPVSA-N
MW1009.34 g/mol
LogP9.13
Rot. Bonds20

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

(2S,4R)-1-[(2S)-2-[8-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 162674013) has the molecular formula C56H72N12O4S and a molecular weight of 1009.34 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[8-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]octanoylamino]-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-[8-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID162674013
Molecular FormulaC56H72N12O4S
Molecular Weight1009.34 g/mol
Exact Mass1008.55
IUPAC Name(2S,4R)-1-[(2S)-2-[8-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]octanoylamino]-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)CCCCCCCN2CCN(c3ccc(Nc4ncc5nc(Nc6ccccc6)n(C6CCCC6)c5n4)cc3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C56H72N12O4S/c1-38-49(73-37-59-38)40-22-20-39(21-23-40)34-57-52(71)47-33-45(69)36-67(47)53(72)50(56(2,3)4)63-48(70)19-11-6-5-7-14-28-65-29-31-66(32-30-65)43-26-24-42(25-27-43)60-54-58-35-46-51(64-54)68(44-17-12-13-18-44)55(62-46)61-41-15-9-8-10-16-41/h8-10,15-16,20-27,35,37,44-45,47,50,69H,5-7,11-14,17-19,28-34,36H2,1-4H3,(H,57,71)(H,61,62)(H,63,70)(H,58,60,64)/t45-,47+,50-/m1/s1
InChIKeyOAEOAAWVWTZNON-KHDRDAPVSA-N
XLogP9.13
TPSA185.77 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.34
LogP ≤ 59.13
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-[8-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[8-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]octanoylamino]-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-[8-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 162674013) is (2S,4R)-1-[(2S)-2-[8-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]octanoylamino]-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-[8-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]octanoylamino]-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-[8-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]octanoylamino]-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)CCCCCCCN2CCN(c3ccc(Nc4ncc5nc(Nc6ccccc6)n(C6CCCC6)c5n4)cc3)CC2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[8-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is OAEOAAWVWTZNON-KHDRDAPVSA-N. The full InChI is InChI=1S/C56H72N12O4S/c1-38-49(73-37-59-38)40-22-20-39(21-23-40)34-57-52(71)47-33-45(69)36-67(47)53(72)50(56(2,3)4)63-48(70)19-11-6-5-7-14-28-65-29-31-66(32-30-65)43-26-24-42(25-27-43)60-54-58-35-46-51(64-54)68(44-17-12-13-18-44)55(62-46)61-41-15-9-8-10-16-41/h8-10,15-16,20-27,35,37,44-45,47,50,69H,5-7,11-14,17-19,28-34,36H2,1-4H3,(H,57,71)(H,61,62)(H,63,70)(H,58,60,64)/t45-,47+,50-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[8-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[8-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1009.34 g/mol, XLogP of 9.13, 20 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-[8-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162674013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).