(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[[1-[4-(2-hydroxyethyl)phenyl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C58H70F3N9O9S — CID 138657229

IUPAC(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[[1-[4-(2-hydroxyethyl)phenyl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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(NC(=O)COCCOCCOCCN2CCN(Cc3ccc4c(c3)nc(NC(=O)c3cccc(C(F)(F)F)c3)n4-c3ccc(CCO)cc3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C58H70F3N9O9S/c1-38-51(80-37-63-38)42-13-8-40(9-14-42)33-62-54(75)49-32-46(72)35-69(49)55(76)52(57(2,3)4)65-50(73)36-79-29-28-78-27-26-77-25-23-67-19-21-68(22-20-67)34-41-12-17-48-47(30-41)64-56(70(48)45-15-10-39(11-16-45)18-24-71)66-53(74)43-6-5-7-44(31-43)58(59,60)61/h5-17,30-31,37,46,49,52,71-72H,18-29,32-36H2,1-4H3,(H,62,75)(H,65,73)(H,64,66,74)/t46-,49+,52?/m1/s1
InChIKeyNKMLTVTUZRZWES-FJOYCGIBSA-N
MW1126.31 g/mol
LogP6.24
Rot. Bonds24

About (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[[1-[4-(2-hydroxyethyl)phenyl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[[1-[4-(2-hydroxyethyl)phenyl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 138657229) has the molecular formula C58H70F3N9O9S and a molecular weight of 1126.31 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[[1-[4-(2-hydroxyethyl)phenyl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[[1-[4-(2-hydroxyethyl)phenyl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID138657229
Molecular FormulaC58H70F3N9O9S
Molecular Weight1126.31 g/mol
Exact Mass1125.50
IUPAC Name(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[[1-[4-(2-hydroxyethyl)phenyl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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(NC(=O)COCCOCCOCCN2CCN(Cc3ccc4c(c3)nc(NC(=O)c3cccc(C(F)(F)F)c3)n4-c3ccc(CCO)cc3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C58H70F3N9O9S/c1-38-51(80-37-63-38)42-13-8-40(9-14-42)33-62-54(75)49-32-46(72)35-69(49)55(76)52(57(2,3)4)65-50(73)36-79-29-28-78-27-26-77-25-23-67-19-21-68(22-20-67)34-41-12-17-48-47(30-41)64-56(70(48)45-15-10-39(11-16-45)18-24-71)66-53(74)43-6-5-7-44(31-43)58(59,60)61/h5-17,30-31,37,46,49,52,71-72H,18-29,32-36H2,1-4H3,(H,62,75)(H,65,73)(H,64,66,74)/t46-,49+,52?/m1/s1
InChIKeyNKMLTVTUZRZWES-FJOYCGIBSA-N
XLogP6.24
TPSA212.95 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.31
LogP ≤ 56.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[[1-[4-(2-hydroxyethyl)phenyl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[[1-[4-(2-hydroxyethyl)phenyl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[[1-[4-(2-hydroxyethyl)phenyl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 138657229) is (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[[1-[4-(2-hydroxyethyl)phenyl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[[1-[4-(2-hydroxyethyl)phenyl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[[1-[4-(2-hydroxyethyl)phenyl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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(NC(=O)COCCOCCOCCN2CCN(Cc3ccc4c(c3)nc(NC(=O)c3cccc(C(F)(F)F)c3)n4-c3ccc(CCO)cc3)CC2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[[1-[4-(2-hydroxyethyl)phenyl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is NKMLTVTUZRZWES-FJOYCGIBSA-N. The full InChI is InChI=1S/C58H70F3N9O9S/c1-38-51(80-37-63-38)42-13-8-40(9-14-42)33-62-54(75)49-32-46(72)35-69(49)55(76)52(57(2,3)4)65-50(73)36-79-29-28-78-27-26-77-25-23-67-19-21-68(22-20-67)34-41-12-17-48-47(30-41)64-56(70(48)45-15-10-39(11-16-45)18-24-71)66-53(74)43-6-5-7-44(31-43)58(59,60)61/h5-17,30-31,37,46,49,52,71-72H,18-29,32-36H2,1-4H3,(H,62,75)(H,65,73)(H,64,66,74)/t46-,49+,52?/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[[1-[4-(2-hydroxyethyl)phenyl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[[1-[4-(2-hydroxyethyl)phenyl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1126.31 g/mol, XLogP of 6.24, 24 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[[1-[4-(2-hydroxyethyl)phenyl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138657229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).