(2S,4R)-1-[(2R)-2-[[2-[2-[[1-[2-[4-[(2-chloro-3-hydroxyphenyl)methyl-[[1-(2-fluorophenyl)cyclopentyl]methyl]amino]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C57H68ClFN8O8S — CID 164619825

IUPAC(2S,4R)-1-[(2R)-2-[[2-[2-[[1-[2-[4-[(2-chloro-3-hydroxyphenyl)methyl-[[1-(2-fluorophenyl)cyclopentyl]methyl]amino]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)COCCOCc2cn(CCOc3ccc(N(Cc4cccc(O)c4Cl)CC4(c5ccccc5F)CCCC4)cc3)nn2)C(C)(C)C)cc1
InChIInChI=1S/C57H68ClFN8O8S/c1-37(39-15-17-40(18-16-39)52-38(2)60-36-76-52)61-54(71)48-29-44(68)32-67(48)55(72)53(56(3,4)5)62-50(70)34-74-28-27-73-33-42-31-66(64-63-42)25-26-75-45-21-19-43(20-22-45)65(30-41-11-10-14-49(69)51(41)58)35-57(23-8-9-24-57)46-12-6-7-13-47(46)59/h6-7,10-22,31,36-37,44,48,53,68-69H,8-9,23-30,32-35H2,1-5H3,(H,61,71)(H,62,70)/t37-,44-,48+,53+/m1/s1
InChIKeyIOOKGNDXFBQOTQ-YUFWIWHBSA-N
MW1079.74 g/mol
LogP8.71
Rot. Bonds23

About (2S,4R)-1-[(2R)-2-[[2-[2-[[1-[2-[4-[(2-chloro-3-hydroxyphenyl)methyl-[[1-(2-fluorophenyl)cyclopentyl]methyl]amino]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-[[2-[2-[[1-[2-[4-[(2-chloro-3-hydroxyphenyl)methyl-[[1-(2-fluorophenyl)cyclopentyl]methyl]amino]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 164619825) has the molecular formula C57H68ClFN8O8S and a molecular weight of 1079.74 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[[2-[2-[[1-[2-[4-[(2-chloro-3-hydroxyphenyl)methyl-[[1-(2-fluorophenyl)cyclopentyl]methyl]amino]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-2-[[2-[2-[[1-[2-[4-[(2-chloro-3-hydroxyphenyl)methyl-[[1-(2-fluorophenyl)cyclopentyl]methyl]amino]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID164619825
Molecular FormulaC57H68ClFN8O8S
Molecular Weight1079.74 g/mol
Exact Mass1078.46
IUPAC Name(2S,4R)-1-[(2R)-2-[[2-[2-[[1-[2-[4-[(2-chloro-3-hydroxyphenyl)methyl-[[1-(2-fluorophenyl)cyclopentyl]methyl]amino]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)COCCOCc2cn(CCOc3ccc(N(Cc4cccc(O)c4Cl)CC4(c5ccccc5F)CCCC4)cc3)nn2)C(C)(C)C)cc1
InChIInChI=1S/C57H68ClFN8O8S/c1-37(39-15-17-40(18-16-39)52-38(2)60-36-76-52)61-54(71)48-29-44(68)32-67(48)55(72)53(56(3,4)5)62-50(70)34-74-28-27-73-33-42-31-66(64-63-42)25-26-75-45-21-19-43(20-22-45)65(30-41-11-10-14-49(69)51(41)58)35-57(23-8-9-24-57)46-12-6-7-13-47(46)59/h6-7,10-22,31,36-37,44,48,53,68-69H,8-9,23-30,32-35H2,1-5H3,(H,61,71)(H,62,70)/t37-,44-,48+,53+/m1/s1
InChIKeyIOOKGNDXFBQOTQ-YUFWIWHBSA-N
XLogP8.71
TPSA193.50 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.74
LogP ≤ 58.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[(2R)-2-[[2-[2-[[1-[2-[4-[(2-chloro-3-hydroxyphenyl)methyl-[[1-(2-fluorophenyl)cyclopentyl]methyl]amino]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-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-[[2-[2-[[1-[2-[4-[(2-chloro-3-hydroxyphenyl)methyl-[[1-(2-fluorophenyl)cyclopentyl]methyl]amino]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R)-2-[[2-[2-[[1-[2-[4-[(2-chloro-3-hydroxyphenyl)methyl-[[1-(2-fluorophenyl)cyclopentyl]methyl]amino]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 164619825) is (2S,4R)-1-[(2R)-2-[[2-[2-[[1-[2-[4-[(2-chloro-3-hydroxyphenyl)methyl-[[1-(2-fluorophenyl)cyclopentyl]methyl]amino]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-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-[[2-[2-[[1-[2-[4-[(2-chloro-3-hydroxyphenyl)methyl-[[1-(2-fluorophenyl)cyclopentyl]methyl]amino]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R)-2-[[2-[2-[[1-[2-[4-[(2-chloro-3-hydroxyphenyl)methyl-[[1-(2-fluorophenyl)cyclopentyl]methyl]amino]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)COCCOCc2cn(CCOc3ccc(N(Cc4cccc(O)c4Cl)CC4(c5ccccc5F)CCCC4)cc3)nn2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2R)-2-[[2-[2-[[1-[2-[4-[(2-chloro-3-hydroxyphenyl)methyl-[[1-(2-fluorophenyl)cyclopentyl]methyl]amino]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is IOOKGNDXFBQOTQ-YUFWIWHBSA-N. The full InChI is InChI=1S/C57H68ClFN8O8S/c1-37(39-15-17-40(18-16-39)52-38(2)60-36-76-52)61-54(71)48-29-44(68)32-67(48)55(72)53(56(3,4)5)62-50(70)34-74-28-27-73-33-42-31-66(64-63-42)25-26-75-45-21-19-43(20-22-45)65(30-41-11-10-14-49(69)51(41)58)35-57(23-8-9-24-57)46-12-6-7-13-47(46)59/h6-7,10-22,31,36-37,44,48,53,68-69H,8-9,23-30,32-35H2,1-5H3,(H,61,71)(H,62,70)/t37-,44-,48+,53+/m1/s1.
What are the key properties of (2S,4R)-1-[(2R)-2-[[2-[2-[[1-[2-[4-[(2-chloro-3-hydroxyphenyl)methyl-[[1-(2-fluorophenyl)cyclopentyl]methyl]amino]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R)-2-[[2-[2-[[1-[2-[4-[(2-chloro-3-hydroxyphenyl)methyl-[[1-(2-fluorophenyl)cyclopentyl]methyl]amino]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1079.74 g/mol, XLogP of 8.71, 23 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-2-[[2-[2-[[1-[2-[4-[(2-chloro-3-hydroxyphenyl)methyl-[[1-(2-fluorophenyl)cyclopentyl]methyl]amino]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 164619825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).