(2S,4R)-4-hydroxy-N-[[2-[2-[2-[2-[3-[4-[1-(hydroxyamino)-2,3-dihydro-1H-inden-5-yl]-5-pyridin-4-ylpyrazol-1-yl]propoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

C55H64N8O9S — CID 155013342

About (2S,4R)-4-hydroxy-N-[[2-[2-[2-[2-[3-[4-[1-(hydroxyamino)-2,3-dihydro-1H-inden-5-yl]-5-pyridin-4-ylpyrazol-1-yl]propoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-N-[[2-[2-[2-[2-[3-[4-[1-(hydroxyamino)-2,3-dihydro-1H-inden-5-yl]-5-pyridin-4-ylpyrazol-1-yl]propoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 155013342) has the molecular formula C55H64N8O9S and a molecular weight of 1013.23 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-N-[[2-[2-[2-[2-[3-[4-[1-(hydroxyamino)-2,3-dihydro-1H-inden-5-yl]-5-pyridin-4-ylpyrazol-1-yl]propoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-N-[[2-[2-[2-[2-[3-[4-[1-(hydroxyamino)-2,3-dihydro-1H-inden-5-yl]-5-pyridin-4-ylpyrazol-1-yl]propoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 155013342
• Molecular Formula: C55H64N8O9S
• Molecular Weight: 1013.23 g/mol
• Exact Mass: 1012.45
• IUPAC Name: (2S,4R)-4-hydroxy-N-[[2-[2-[2-[2-[3-[4-[1-(hydroxyamino)-2,3-dihydro-1H-inden-5-yl]-5-pyridin-4-ylpyrazol-1-yl]propoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCCOCCCn2ncc(-c3ccc4c(c3)CCC4NO)c2-c2ccncc2)c1
• InChI: InChI=1S/C55H64N8O9S/c1-35(2)50(62-32-42-7-4-5-8-45(42)54(62)66)55(67)61-33-43(64)29-48(61)53(65)57-30-41-10-9-40(52-36(3)58-34-73-52)28-49(41)72-26-25-71-24-23-70-22-21-69-20-6-19-63-51(37-15-17-56-18-16-37)46(31-59-63)39-11-13-44-38(27-39)12-14-47(44)60-68/h4-5,7-11,13,15-18,27-28,31,34-35,43,47-48,50,60,64,68H,6,12,14,19-26,29-30,32-33H2,1-3H3,(H,57,65)/t43-,47?,48+,50+/m1/s1
• InChIKey: FTEDIKDZTDSZJN-YYZJBBAJSA-N
• XLogP: 6.79
• TPSA: 202.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.23
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-N-[[2-[2-[2-[2-[3-[4-[1-(hydroxyamino)-2,3-dihydro-1H-inden-5-yl]-5-pyridin-4-ylpyrazol-1-yl]propoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-N-[[2-[2-[2-[2-[3-[4-[1-(hydroxyamino)-2,3-dihydro-1H-inden-5-yl]-5-pyridin-4-ylpyrazol-1-yl]propoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (CID 155013342) is (2S,4R)-4-hydroxy-N-[[2-[2-[2-[2-[3-[4-[1-(hydroxyamino)-2,3-dihydro-1H-inden-5-yl]-5-pyridin-4-ylpyrazol-1-yl]propoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-N-[[2-[2-[2-[2-[3-[4-[1-(hydroxyamino)-2,3-dihydro-1H-inden-5-yl]-5-pyridin-4-ylpyrazol-1-yl]propoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-N-[[2-[2-[2-[2-[3-[4-[1-(hydroxyamino)-2,3-dihydro-1H-inden-5-yl]-5-pyridin-4-ylpyrazol-1-yl]propoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-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(OCCOCCOCCOCCCn2ncc(-c3ccc4c(c3)CCC4NO)c2-c2ccncc2)c1.

What is the InChIKey of (2S,4R)-4-hydroxy-N-[[2-[2-[2-[2-[3-[4-[1-(hydroxyamino)-2,3-dihydro-1H-inden-5-yl]-5-pyridin-4-ylpyrazol-1-yl]propoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is FTEDIKDZTDSZJN-YYZJBBAJSA-N. The full InChI is InChI=1S/C55H64N8O9S/c1-35(2)50(62-32-42-7-4-5-8-45(42)54(62)66)55(67)61-33-43(64)29-48(61)53(65)57-30-41-10-9-40(52-36(3)58-34-73-52)28-49(41)72-26-25-71-24-23-70-22-21-69-20-6-19-63-51(37-15-17-56-18-16-37)46(31-59-63)39-11-13-44-38(27-39)12-14-47(44)60-68/h4-5,7-11,13,15-18,27-28,31,34-35,43,47-48,50,60,64,68H,6,12,14,19-26,29-30,32-33H2,1-3H3,(H,57,65)/t43-,47?,48+,50+/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-N-[[2-[2-[2-[2-[3-[4-[1-(hydroxyamino)-2,3-dihydro-1H-inden-5-yl]-5-pyridin-4-ylpyrazol-1-yl]propoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-N-[[2-[2-[2-[2-[3-[4-[1-(hydroxyamino)-2,3-dihydro-1H-inden-5-yl]-5-pyridin-4-ylpyrazol-1-yl]propoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1013.23 g/mol, XLogP of 6.79, 24 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-N-[[2-[2-[2-[2-[3-[4-[1-(hydroxyamino)-2,3-dihydro-1H-inden-5-yl]-5-pyridin-4-ylpyrazol-1-yl]propoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155013342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).