(2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[2-[2-[2-[4-[[(3E)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C55H58N6O11S — CID 146458530

About (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[2-[2-[2-[4-[[(3E)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[2-[2-[2-[4-[[(3E)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 146458530) has the molecular formula C55H58N6O11S and a molecular weight of 1011.17 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[2-[2-[2-[4-[[(3E)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[2-[2-[2-[4-[[(3E)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 146458530
• Molecular Formula: C55H58N6O11S
• Molecular Weight: 1011.17 g/mol
• Exact Mass: 1010.39
• IUPAC Name: (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[2-[2-[2-[4-[[(3E)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCOCCOCCOc3ccc(CN4C(=O)/C(=C/C=C/c5ccc([N+](=O)[O-])cc5)c5ccccc54)cc3)no2)C(C)C)cc1
• InChI: InChI=1S/C55H58N6O11S/c1-35(2)51(55(65)60-33-43(62)30-48(60)53(63)57-36(3)40-16-18-41(19-17-40)52-37(4)56-34-73-52)49-31-50(58-72-49)71-29-27-69-25-24-68-26-28-70-44-22-14-39(15-23-44)32-59-47-11-6-5-9-45(47)46(54(59)64)10-7-8-38-12-20-42(21-13-38)61(66)67/h5-23,31,34-36,43,48,51,62H,24-30,32-33H2,1-4H3,(H,57,63)/b8-7+,46-10+/t36?,43-,48+,51?/m1/s1
• InChIKey: ARYCFKVWYTWGNW-WNFOWPJUSA-N
• XLogP: 8.73
• TPSA: 208.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.17
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-1-[3-methyl-2-[3-[2-[2-[2-[4-[[(3E)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[2-[2-[2-[4-[[(3E)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 146458530) is (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[2-[2-[2-[4-[[(3E)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[2-[2-[2-[4-[[(3E)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[2-[2-[2-[4-[[(3E)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCOCCOCCOc3ccc(CN4C(=O)/C(=C/C=C/c5ccc([N+](=O)[O-])cc5)c5ccccc54)cc3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[2-[2-[2-[4-[[(3E)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is ARYCFKVWYTWGNW-WNFOWPJUSA-N. The full InChI is InChI=1S/C55H58N6O11S/c1-35(2)51(55(65)60-33-43(62)30-48(60)53(63)57-36(3)40-16-18-41(19-17-40)52-37(4)56-34-73-52)49-31-50(58-72-49)71-29-27-69-25-24-68-26-28-70-44-22-14-39(15-23-44)32-59-47-11-6-5-9-45(47)46(54(59)64)10-7-8-38-12-20-42(21-13-38)61(66)67/h5-23,31,34-36,43,48,51,62H,24-30,32-33H2,1-4H3,(H,57,63)/b8-7+,46-10+/t36?,43-,48+,51?/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[2-[2-[2-[4-[[(3E)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[2-[2-[2-[4-[[(3E)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1011.17 g/mol, XLogP of 8.73, 23 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[2-[2-[2-[4-[[(3E)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146458530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).