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

C57H62N6O12S — CID 153463994

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

(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 153463994) has the molecular formula C57H62N6O12S and a molecular weight of 1055.22 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-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-[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 153463994
• Molecular Formula: C57H62N6O12S
• Molecular Weight: 1055.22 g/mol
• Exact Mass: 1054.41
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-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](c2cc(OCCOCCOCCOCCOc3ccc(CN4C(=O)/C(=C\C=C\c5ccc([N+](=O)[O-])cc5)c5ccccc54)cc3)no2)C(C)C)cc1
• InChI: InChI=1S/C57H62N6O12S/c1-37(2)53(57(67)62-35-45(64)32-50(62)55(65)59-38(3)42-16-18-43(19-17-42)54-39(4)58-36-76-54)51-33-52(60-75-51)74-31-29-72-27-25-70-24-26-71-28-30-73-46-22-14-41(15-23-46)34-61-49-11-6-5-9-47(49)48(56(61)66)10-7-8-40-12-20-44(21-13-40)63(68)69/h5-23,33,36-38,45,50,53,64H,24-32,34-35H2,1-4H3,(H,59,65)/b8-7+,48-10-/t38-,45+,50-,53-/m0/s1
• InChIKey: PAJAMPLCOPNKEJ-VXKBKMFMSA-N
• XLogP: 8.74
• TPSA: 218.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.22
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-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-[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 153463994) is (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-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-[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-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-[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-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](c2cc(OCCOCCOCCOCCOc3ccc(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-[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is PAJAMPLCOPNKEJ-VXKBKMFMSA-N. The full InChI is InChI=1S/C57H62N6O12S/c1-37(2)53(57(67)62-35-45(64)32-50(62)55(65)59-38(3)42-16-18-43(19-17-42)54-39(4)58-36-76-54)51-33-52(60-75-51)74-31-29-72-27-25-70-24-26-71-28-30-73-46-22-14-41(15-23-46)34-61-49-11-6-5-9-47(49)48(56(61)66)10-7-8-40-12-20-44(21-13-40)63(68)69/h5-23,33,36-38,45,50,53,64H,24-32,34-35H2,1-4H3,(H,59,65)/b8-7+,48-10-/t38-,45+,50-,53-/m0/s1.

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

(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1055.22 g/mol, XLogP of 8.74, 26 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 153463994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).