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

C52H55N7O10S — CID 146458558

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

(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]-2H-oxadiazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 146458558) has the molecular formula C52H55N7O10S and a molecular weight of 970.12 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]-2H-oxadiazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]-2H-oxadiazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 146458558
• Molecular Formula: C52H55N7O10S
• Molecular Weight: 970.12 g/mol
• Exact Mass: 969.37
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]-2H-oxadiazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C2=CN(OCCOCCOc3ccc(CN4C(=O)/C(=C\C=C\c5ccc([N+](=O)[O-])cc5)c5ccccc54)cc3)NO2)C(C)C)cc1
• InChI: InChI=1S/C52H55N7O10S/c1-33(2)48(52(63)57-30-41(60)28-46(57)50(61)54-34(3)38-16-18-39(19-17-38)49-35(4)53-32-70-49)47-31-58(55-69-47)68-27-25-66-24-26-67-42-22-14-37(15-23-42)29-56-45-11-6-5-9-43(45)44(51(56)62)10-7-8-36-12-20-40(21-13-36)59(64)65/h5-23,31-34,41,46,48,55,60H,24-30H2,1-4H3,(H,54,61)/b8-7+,44-10-/t34-,41+,46-,48+/m0/s1
• InChIKey: GTZZIARHQBYCED-YJEKNWKISA-N
• XLogP: 7.70
• TPSA: 198.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.12
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	3
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-[(2R)-3-methyl-2-[3-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]-2H-oxadiazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]-2H-oxadiazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 146458558) is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]-2H-oxadiazol-5-yl]butanoyl]-N-[(1S)-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-[(2R)-3-methyl-2-[3-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]-2H-oxadiazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]-2H-oxadiazol-5-yl]butanoyl]-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](C2=CN(OCCOCCOc3ccc(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-[(2R)-3-methyl-2-[3-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]-2H-oxadiazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is GTZZIARHQBYCED-YJEKNWKISA-N. The full InChI is InChI=1S/C52H55N7O10S/c1-33(2)48(52(63)57-30-41(60)28-46(57)50(61)54-34(3)38-16-18-39(19-17-38)49-35(4)53-32-70-49)47-31-58(55-69-47)68-27-25-66-24-26-67-42-22-14-37(15-23-42)29-56-45-11-6-5-9-43(45)44(51(56)62)10-7-8-36-12-20-40(21-13-36)59(64)65/h5-23,31-34,41,46,48,55,60H,24-30H2,1-4H3,(H,54,61)/b8-7+,44-10-/t34-,41+,46-,48+/m0/s1.

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

(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]-2H-oxadiazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 970.12 g/mol, XLogP of 7.70, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]-2H-oxadiazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146458558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).