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

C106H108N12O20S2 — CID 159013924

IUPAC(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[3-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]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-[(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]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCOCCOc3ccc(CN4C(=O)/C(=C\C=C\c5ccc([N+](=O)[O-])cc5)c5ccccc54)cc3)no2)C(C)C)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](c2cc(OCCOCCOc3ccc(CN4C(=O)/C(=C\C=C\c5ccc([N+](=O)[O-])cc5)c5ccccc54)cc3)no2)C(C)C)cc1
InChIInChI=1S/2C53H54N6O10S/c2*1-33(2)49(53(63)58-31-41(60)28-46(58)51(61)55-34(3)38-16-18-39(19-17-38)50-35(4)54-32-70-50)47-29-48(56-69-47)68-27-25-66-24-26-67-42-22-14-37(15-23-42)30-57-45-11-6-5-9-43(45)44(52(57)62)10-7-8-36-12-20-40(21-13-36)59(64)65/h2*5-23,29,32-34,41,46,49,60H,24-28,30-31H2,1-4H3,(H,55,61)/b2*8-7+,44-10-/t34-,41+,46-,49+;34-,41+,46-,49-/m00/s1
InChIKeyJSVPYMFQZYUCFG-JHUMWYMKSA-N
MW1934.23 g/mol
LogP17.42
Rot. Bonds40

About (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[3-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]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-[(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]-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-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]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-[(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]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 159013924) has the molecular formula C106H108N12O20S2 and a molecular weight of 1934.23 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[3-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]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-[(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]-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-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]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-[(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]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID159013924
Molecular FormulaC106H108N12O20S2
Molecular Weight1934.23 g/mol
Exact Mass1932.72
IUPAC Name(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[3-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]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-[(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]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCOCCOc3ccc(CN4C(=O)/C(=C\C=C\c5ccc([N+](=O)[O-])cc5)c5ccccc54)cc3)no2)C(C)C)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](c2cc(OCCOCCOc3ccc(CN4C(=O)/C(=C\C=C\c5ccc([N+](=O)[O-])cc5)c5ccccc54)cc3)no2)C(C)C)cc1
InChIInChI=1S/2C53H54N6O10S/c2*1-33(2)49(53(63)58-31-41(60)28-46(58)51(61)55-34(3)38-16-18-39(19-17-38)50-35(4)54-32-70-50)47-29-48(56-69-47)68-27-25-66-24-26-67-42-22-14-37(15-23-42)30-57-45-11-6-5-9-43(45)44(52(57)62)10-7-8-36-12-20-40(21-13-36)59(64)65/h2*5-23,29,32-34,41,46,49,60H,24-28,30-31H2,1-4H3,(H,55,61)/b2*8-7+,44-10-/t34-,41+,46-,49+;34-,41+,46-,49-/m00/s1
InChIKeyJSVPYMFQZYUCFG-JHUMWYMKSA-N
XLogP17.42
TPSA399.40 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds40
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001934.23
LogP ≤ 517.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

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'}

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[3-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]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-[(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]-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-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]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-[(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]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 159013924) is (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[3-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]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-[(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]-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-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]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-[(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]-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-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]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-[(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]-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(OCCOCCOc3ccc(CN4C(=O)/C(=C\C=C\c5ccc([N+](=O)[O-])cc5)c5ccccc54)cc3)no2)C(C)C)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](c2cc(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-[(2S)-3-methyl-2-[3-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]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-[(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]-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 JSVPYMFQZYUCFG-JHUMWYMKSA-N. The full InChI is InChI=1S/2C53H54N6O10S/c2*1-33(2)49(53(63)58-31-41(60)28-46(58)51(61)55-34(3)38-16-18-39(19-17-38)50-35(4)54-32-70-50)47-29-48(56-69-47)68-27-25-66-24-26-67-42-22-14-37(15-23-42)30-57-45-11-6-5-9-43(45)44(52(57)62)10-7-8-36-12-20-40(21-13-36)59(64)65/h2*5-23,29,32-34,41,46,49,60H,24-28,30-31H2,1-4H3,(H,55,61)/b2*8-7+,44-10-/t34-,41+,46-,49+;34-,41+,46-,49-/m00/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[3-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]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-[(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]-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-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]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-[(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]-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 1934.23 g/mol, XLogP of 17.42, 40 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[3-[2-[2-[4-[[(3Z)-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-oxoindol-1-yl]methyl]phenoxy]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-[(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]-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 159013924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).