(2R,4S)-1-[(2S)-2-[[2-[3-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C52H58FN7O9S2 — CID 156905974

IUPAC(2R,4S)-1-[(2S)-2-[[2-[3-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-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)COCCCOCCCC#Cc2cccc3c2C(=O)N(C(C(=O)Nc2nccs2)c2cc(F)ccc2O)C3)C(C)(C)C)cc1
InChIInChI=1S/C52H58FN7O9S2/c1-31(33-14-16-35(17-15-33)45-32(2)55-30-71-45)56-47(64)40-26-38(61)28-59(40)50(67)46(52(3,4)5)57-42(63)29-69-23-10-22-68-21-8-6-7-11-34-12-9-13-36-27-60(49(66)43(34)36)44(39-25-37(53)18-19-41(39)62)48(65)58-51-54-20-24-70-51/h9,12-20,24-25,30-31,38,40,44,46,61-62H,6,8,10,21-23,26-29H2,1-5H3,(H,56,64)(H,57,63)(H,54,58,65)/t31-,38-,40+,44?,46+/m0/s1
InChIKeyJEFYGNIUGHEBJO-NZKQPMLRSA-N
MW1008.21 g/mol
LogP6.68
Rot. Bonds19

About (2R,4S)-1-[(2S)-2-[[2-[3-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2R,4S)-1-[(2S)-2-[[2-[3-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 156905974) has the molecular formula C52H58FN7O9S2 and a molecular weight of 1008.21 g/mol. Its IUPAC name is (2R,4S)-1-[(2S)-2-[[2-[3-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynoxy]propoxy]acetyl]amino]-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(2R,4S)-1-[(2S)-2-[[2-[3-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID156905974
Molecular FormulaC52H58FN7O9S2
Molecular Weight1008.21 g/mol
Exact Mass1007.37
IUPAC Name(2R,4S)-1-[(2S)-2-[[2-[3-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-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)COCCCOCCCC#Cc2cccc3c2C(=O)N(C(C(=O)Nc2nccs2)c2cc(F)ccc2O)C3)C(C)(C)C)cc1
InChIInChI=1S/C52H58FN7O9S2/c1-31(33-14-16-35(17-15-33)45-32(2)55-30-71-45)56-47(64)40-26-38(61)28-59(40)50(67)46(52(3,4)5)57-42(63)29-69-23-10-22-68-21-8-6-7-11-34-12-9-13-36-27-60(49(66)43(34)36)44(39-25-37(53)18-19-41(39)62)48(65)58-51-54-20-24-70-51/h9,12-20,24-25,30-31,38,40,44,46,61-62H,6,8,10,21-23,26-29H2,1-5H3,(H,56,64)(H,57,63)(H,54,58,65)/t31-,38-,40+,44?,46+/m0/s1
InChIKeyJEFYGNIUGHEBJO-NZKQPMLRSA-N
XLogP6.68
TPSA212.62 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.21
LogP ≤ 56.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R,4S)-1-[(2S)-2-[[2-[3-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]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 (2R,4S)-1-[(2S)-2-[[2-[3-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynoxy]propoxy]acetyl]amino]-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 (2R,4S)-1-[(2S)-2-[[2-[3-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 156905974) is (2R,4S)-1-[(2S)-2-[[2-[3-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynoxy]propoxy]acetyl]amino]-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 (2R,4S)-1-[(2S)-2-[[2-[3-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynoxy]propoxy]acetyl]amino]-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 (2R,4S)-1-[(2S)-2-[[2-[3-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-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)COCCCOCCCC#Cc2cccc3c2C(=O)N(C(C(=O)Nc2nccs2)c2cc(F)ccc2O)C3)C(C)(C)C)cc1.
What is the InChIKey of (2R,4S)-1-[(2S)-2-[[2-[3-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is JEFYGNIUGHEBJO-NZKQPMLRSA-N. The full InChI is InChI=1S/C52H58FN7O9S2/c1-31(33-14-16-35(17-15-33)45-32(2)55-30-71-45)56-47(64)40-26-38(61)28-59(40)50(67)46(52(3,4)5)57-42(63)29-69-23-10-22-68-21-8-6-7-11-34-12-9-13-36-27-60(49(66)43(34)36)44(39-25-37(53)18-19-41(39)62)48(65)58-51-54-20-24-70-51/h9,12-20,24-25,30-31,38,40,44,46,61-62H,6,8,10,21-23,26-29H2,1-5H3,(H,56,64)(H,57,63)(H,54,58,65)/t31-,38-,40+,44?,46+/m0/s1.
What are the key properties of (2R,4S)-1-[(2S)-2-[[2-[3-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2R,4S)-1-[(2S)-2-[[2-[3-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynoxy]propoxy]acetyl]amino]-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 1008.21 g/mol, XLogP of 6.68, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[(2S)-2-[[2-[3-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynoxy]propoxy]acetyl]amino]-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 156905974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).