N-[[2-[2-[2-[2-[2-[2-[2-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]ethoxy]ethoxy]ethoxy]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

C48H60ClN9O10S — CID 153436926

About N-[[2-[2-[2-[2-[2-[2-[2-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]ethoxy]ethoxy]ethoxy]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

N-[[2-[2-[2-[2-[2-[2-[2-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]ethoxy]ethoxy]ethoxy]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 153436926) has the molecular formula C48H60ClN9O10S and a molecular weight of 990.58 g/mol. Its IUPAC name is N-[[2-[2-[2-[2-[2-[2-[2-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]ethoxy]ethoxy]ethoxy]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: N-[[2-[2-[2-[2-[2-[2-[2-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]ethoxy]ethoxy]ethoxy]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: 153436926
• Molecular Formula: C48H60ClN9O10S
• Molecular Weight: 990.58 g/mol
• Exact Mass: 989.39
• IUPAC Name: N-[[2-[2-[2-[2-[2-[2-[2-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]ethoxy]ethoxy]ethoxy]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
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCCOCCOCCOCCn2cc(-c3cc(Cl)nnc3N)cn2)c1
• InChI: InChI=1S/C48H60ClN9O10S/c1-31(2)43(58-28-35-6-4-5-7-38(35)47(58)61)48(62)57-29-37(59)23-40(57)46(60)51-25-34-9-8-33(44-32(3)52-30-69-44)22-41(34)68-21-20-67-19-18-66-17-16-65-15-14-64-13-12-63-11-10-56-27-36(26-53-56)39-24-42(49)54-55-45(39)50/h4-9,22,24,26-27,30-31,37,40,43,59H,10-21,23,25,28-29H2,1-3H3,(H2,50,55)(H,51,60)/t37?,40?,43-/m0/s1
• InChIKey: ZPJFANYFGZEGPD-KYOJPEMYSA-N
• XLogP: 4.43
• TPSA: 227.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.58
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-[2-[2-[2-[2-[2-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]ethoxy]ethoxy]ethoxy]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 N-[[2-[2-[2-[2-[2-[2-[2-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]ethoxy]ethoxy]ethoxy]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 153436926) is N-[[2-[2-[2-[2-[2-[2-[2-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]ethoxy]ethoxy]ethoxy]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 N-[[2-[2-[2-[2-[2-[2-[2-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]ethoxy]ethoxy]ethoxy]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 N-[[2-[2-[2-[2-[2-[2-[2-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]ethoxy]ethoxy]ethoxy]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)C2CC(O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCCOCCOCCOCCn2cc(-c3cc(Cl)nnc3N)cn2)c1.

What is the InChIKey of N-[[2-[2-[2-[2-[2-[2-[2-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]ethoxy]ethoxy]ethoxy]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 ZPJFANYFGZEGPD-KYOJPEMYSA-N. The full InChI is InChI=1S/C48H60ClN9O10S/c1-31(2)43(58-28-35-6-4-5-7-38(35)47(58)61)48(62)57-29-37(59)23-40(57)46(60)51-25-34-9-8-33(44-32(3)52-30-69-44)22-41(34)68-21-20-67-19-18-66-17-16-65-15-14-64-13-12-63-11-10-56-27-36(26-53-56)39-24-42(49)54-55-45(39)50/h4-9,22,24,26-27,30-31,37,40,43,59H,10-21,23,25,28-29H2,1-3H3,(H2,50,55)(H,51,60)/t37?,40?,43-/m0/s1.

What are the key properties of N-[[2-[2-[2-[2-[2-[2-[2-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]ethoxy]ethoxy]ethoxy]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?

N-[[2-[2-[2-[2-[2-[2-[2-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]ethoxy]ethoxy]ethoxy]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 990.58 g/mol, XLogP of 4.43, 27 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[2-[2-[2-[2-[2-[2-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]ethoxy]ethoxy]ethoxy]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 153436926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).