(2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]-N-[4-[(E)-2-[4-[[(2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

C48H48N8O4 — CID 58768644

IUPAC(2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]-N-[4-[(E)-2-[4-[[(2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESCN(C)c1cc(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cc(N(C)C)c5ccccc5n4)cc3)cc2)nc2ccccc12
InChIInChI=1S/C48H48N8O4/c1-53(2)43-29-39(51-37-13-7-5-11-35(37)43)47(59)55-27-9-15-41(55)45(57)49-33-23-19-31(20-24-33)17-18-32-21-25-34(26-22-32)50-46(58)42-16-10-28-56(42)48(60)40-30-44(54(3)4)36-12-6-8-14-38(36)52-40/h5-8,11-14,17-26,29-30,41-42H,9-10,15-16,27-28H2,1-4H3,(H,49,57)(H,50,58)/b18-17+/t41-,42-/m0/s1
InChIKeyAGEBAZGPKCPKMY-VFOHPYHPSA-N
MW800.96 g/mol
LogP7.57
Rot. Bonds10

About (2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]-N-[4-[(E)-2-[4-[[(2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]-N-[4-[(E)-2-[4-[[(2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 58768644) has the molecular formula C48H48N8O4 and a molecular weight of 800.96 g/mol. Its IUPAC name is (2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]-N-[4-[(E)-2-[4-[[(2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]-N-[4-[(E)-2-[4-[[(2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID58768644
Molecular FormulaC48H48N8O4
Molecular Weight800.96 g/mol
Exact Mass800.38
IUPAC Name(2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]-N-[4-[(E)-2-[4-[[(2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESCN(C)c1cc(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cc(N(C)C)c5ccccc5n4)cc3)cc2)nc2ccccc12
InChIInChI=1S/C48H48N8O4/c1-53(2)43-29-39(51-37-13-7-5-11-35(37)43)47(59)55-27-9-15-41(55)45(57)49-33-23-19-31(20-24-33)17-18-32-21-25-34(26-22-32)50-46(58)42-16-10-28-56(42)48(60)40-30-44(54(3)4)36-12-6-8-14-38(36)52-40/h5-8,11-14,17-26,29-30,41-42H,9-10,15-16,27-28H2,1-4H3,(H,49,57)(H,50,58)/b18-17+/t41-,42-/m0/s1
InChIKeyAGEBAZGPKCPKMY-VFOHPYHPSA-N
XLogP7.57
TPSA131.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.96
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylsulfanylacetyl)-N-[4-[(E)-2-[4-[[1-(pyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 15980722
(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768646
(2R)-1-(2-ethylbenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-ethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 91187579
(2S)-1-(2-piperidin-1-ylbenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-piperidin-1-ylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 90799721
(2S)-1-(cyclopropene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(cyclopropene-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 66824715
(2R)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 53326825
(2S)-1-(4-methylthiadiazole-5-carbonyl)-N-[4-[2-[4-[[(2S)-1-(4-methylthiadiazole-5-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 90952308
(2S)-1-(1H-pyrazole-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-pyrazole-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768660
(2S)-1-(2-methylsulfanylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768691
(2S)-1-(2,3-dimethoxybenzoyl)-N-[4-[2-[4-[[(2S)-1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 91367031
(2S)-1-(naphthalene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 66824551
1-(1,2-oxazole-5-carbonyl)-N-[4-[(E)-2-[4-[[1-(1,2-oxazole-5-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 15980604

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]-N-[4-[(E)-2-[4-[[(2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]-N-[4-[(E)-2-[4-[[(2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 58768644) is (2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]-N-[4-[(E)-2-[4-[[(2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]-N-[4-[(E)-2-[4-[[(2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]-N-[4-[(E)-2-[4-[[(2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is CN(C)c1cc(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cc(N(C)C)c5ccccc5n4)cc3)cc2)nc2ccccc12.
What is the InChIKey of (2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]-N-[4-[(E)-2-[4-[[(2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is AGEBAZGPKCPKMY-VFOHPYHPSA-N. The full InChI is InChI=1S/C48H48N8O4/c1-53(2)43-29-39(51-37-13-7-5-11-35(37)43)47(59)55-27-9-15-41(55)45(57)49-33-23-19-31(20-24-33)17-18-32-21-25-34(26-22-32)50-46(58)42-16-10-28-56(42)48(60)40-30-44(54(3)4)36-12-6-8-14-38(36)52-40/h5-8,11-14,17-26,29-30,41-42H,9-10,15-16,27-28H2,1-4H3,(H,49,57)(H,50,58)/b18-17+/t41-,42-/m0/s1.
What are the key properties of (2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]-N-[4-[(E)-2-[4-[[(2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]-N-[4-[(E)-2-[4-[[(2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 800.96 g/mol, XLogP of 7.57, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]-N-[4-[(E)-2-[4-[[(2S)-1-[4-(dimethylamino)quinoline-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58768644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).