(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-N-[4-[(E)-2-[4-[[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide

C42H56N4O8 — CID 58768727

IUPAC(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-N-[4-[(E)-2-[4-[[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)O[C@@H]1C[C@@H](C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4C[C@@H](OC(C)(C)C)CN4C(=O)[C@H]4CCCO4)cc3)cc2)N(C(=O)[C@H]2CCCO2)C1
InChIInChI=1S/C42H56N4O8/c1-41(2,3)53-31-23-33(45(25-31)39(49)35-9-7-21-51-35)37(47)43-29-17-13-27(14-18-29)11-12-28-15-19-30(20-16-28)44-38(48)34-24-32(54-42(4,5)6)26-46(34)40(50)36-10-8-22-52-36/h11-20,31-36H,7-10,21-26H2,1-6H3,(H,43,47)(H,44,48)/b12-11+/t31-,32-,33+,34+,35-,36-/m1/s1
InChIKeyOQJWNSOCRZYXHD-DUMIGCRZSA-N
MW744.93 g/mol
LogP5.66
Rot. Bonds10

About (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-N-[4-[(E)-2-[4-[[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-N-[4-[(E)-2-[4-[[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 58768727) has the molecular formula C42H56N4O8 and a molecular weight of 744.93 g/mol. Its IUPAC name is (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-N-[4-[(E)-2-[4-[[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-N-[4-[(E)-2-[4-[[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID58768727
Molecular FormulaC42H56N4O8
Molecular Weight744.93 g/mol
Exact Mass744.41
IUPAC Name(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-N-[4-[(E)-2-[4-[[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)O[C@@H]1C[C@@H](C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4C[C@@H](OC(C)(C)C)CN4C(=O)[C@H]4CCCO4)cc3)cc2)N(C(=O)[C@H]2CCCO2)C1
InChIInChI=1S/C42H56N4O8/c1-41(2,3)53-31-23-33(45(25-31)39(49)35-9-7-21-51-35)37(47)43-29-17-13-27(14-18-29)11-12-28-15-19-30(20-16-28)44-38(48)34-24-32(54-42(4,5)6)26-46(34)40(50)36-10-8-22-52-36/h11-20,31-36H,7-10,21-26H2,1-6H3,(H,43,47)(H,44,48)/b12-11+/t31-,32-,33+,34+,35-,36-/m1/s1
InChIKeyOQJWNSOCRZYXHD-DUMIGCRZSA-N
XLogP5.66
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.93
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-N-[4-[(E)-2-[4-[[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-N-[4-[(E)-2-[4-[[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-N-[4-[(E)-2-[4-[[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide (CID 58768727) is (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-N-[4-[(E)-2-[4-[[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-N-[4-[(E)-2-[4-[[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-N-[4-[(E)-2-[4-[[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide is CC(C)(C)O[C@@H]1C[C@@H](C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4C[C@@H](OC(C)(C)C)CN4C(=O)[C@H]4CCCO4)cc3)cc2)N(C(=O)[C@H]2CCCO2)C1.
What is the InChIKey of (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-N-[4-[(E)-2-[4-[[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is OQJWNSOCRZYXHD-DUMIGCRZSA-N. The full InChI is InChI=1S/C42H56N4O8/c1-41(2,3)53-31-23-33(45(25-31)39(49)35-9-7-21-51-35)37(47)43-29-17-13-27(14-18-29)11-12-28-15-19-30(20-16-28)44-38(48)34-24-32(54-42(4,5)6)26-46(34)40(50)36-10-8-22-52-36/h11-20,31-36H,7-10,21-26H2,1-6H3,(H,43,47)(H,44,48)/b12-11+/t31-,32-,33+,34+,35-,36-/m1/s1.
What are the key properties of (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-N-[4-[(E)-2-[4-[[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-N-[4-[(E)-2-[4-[[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 744.93 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-N-[4-[(E)-2-[4-[[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58768727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).