(2S,4R)-N-[[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

C41H55ClN4O8S — CID 156597126

IUPAC(2S,4R)-N-[[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCCOCCCCCCCl)c1
InChIInChI=1S/C41H55ClN4O8S/c1-28(2)37(46-25-32-10-6-7-11-34(32)40(46)49)41(50)45-26-33(47)23-35(45)39(48)43-24-31-13-12-30(38-29(3)44-27-55-38)22-36(31)54-21-20-53-19-18-52-17-16-51-15-9-5-4-8-14-42/h6-7,10-13,22,27-28,33,35,37,47H,4-5,8-9,14-21,23-26H2,1-3H3,(H,43,48)/t33-,35+,37+/m1/s1
InChIKeyUABTZMQNIWDHGQ-JGNAJVFASA-N
MW799.43 g/mol
LogP5.60
Rot. Bonds23

About (2S,4R)-N-[[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 156597126) has the molecular formula C41H55ClN4O8S and a molecular weight of 799.43 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
PubChem CID156597126
Molecular FormulaC41H55ClN4O8S
Molecular Weight799.43 g/mol
Exact Mass798.34
IUPAC Name(2S,4R)-N-[[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCCOCCCCCCCl)c1
InChIInChI=1S/C41H55ClN4O8S/c1-28(2)37(46-25-32-10-6-7-11-34(32)40(46)49)41(50)45-26-33(47)23-35(45)39(48)43-24-31-13-12-30(38-29(3)44-27-55-38)22-36(31)54-21-20-53-19-18-52-17-16-51-15-9-5-4-8-14-42/h6-7,10-13,22,27-28,33,35,37,47H,4-5,8-9,14-21,23-26H2,1-3H3,(H,43,48)/t33-,35+,37+/m1/s1
InChIKeyUABTZMQNIWDHGQ-JGNAJVFASA-N
XLogP5.60
TPSA139.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.43
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,4R)-N-[[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (CID 156597126) is (2S,4R)-N-[[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCCOCCCCCCCl)c1.
What is the InChIKey of (2S,4R)-N-[[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is UABTZMQNIWDHGQ-JGNAJVFASA-N. The full InChI is InChI=1S/C41H55ClN4O8S/c1-28(2)37(46-25-32-10-6-7-11-34(32)40(46)49)41(50)45-26-33(47)23-35(45)39(48)43-24-31-13-12-30(38-29(3)44-27-55-38)22-36(31)54-21-20-53-19-18-52-17-16-51-15-9-5-4-8-14-42/h6-7,10-13,22,27-28,33,35,37,47H,4-5,8-9,14-21,23-26H2,1-3H3,(H,43,48)/t33-,35+,37+/m1/s1.
What are the key properties of (2S,4R)-N-[[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 799.43 g/mol, XLogP of 5.60, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156597126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).