(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide

C50H48N6O6 — CID 23930073

IUPAC(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
SMILESC[C@@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@]1(O)C(=O)N(Cc2ccc(N3N=C(c4ccccc4)CCC3=O)cc2)c2ccc(N3N=C(c4ccccc4)CCC3=O)cc21
InChIInChI=1S/C50H48N6O6/c1-35(12-11-19-46(58)53(30-31-57)33-36-13-5-2-6-14-36)50(62)42-32-41(56-48(60)29-26-44(52-56)39-17-9-4-10-18-39)24-27-45(42)54(49(50)61)34-37-20-22-40(23-21-37)55-47(59)28-25-43(51-55)38-15-7-3-8-16-38/h2-18,20-24,27,32,35,57,62H,19,25-26,28-31,33-34H2,1H3/b12-11+/t35-,50+/m0/s1
InChIKeyAMHZVBFUAVPLGH-OGBAIEEVSA-N
MW828.97 g/mol
LogP7.09
Rot. Bonds14

About (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide

(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide (PubChem CID 23930073) has the molecular formula C50H48N6O6 and a molecular weight of 828.97 g/mol. Its IUPAC name is (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide.

Molecular Properties

Compound Name(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
PubChem CID23930073
Molecular FormulaC50H48N6O6
Molecular Weight828.97 g/mol
Exact Mass828.36
IUPAC Name(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
SMILESC[C@@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@]1(O)C(=O)N(Cc2ccc(N3N=C(c4ccccc4)CCC3=O)cc2)c2ccc(N3N=C(c4ccccc4)CCC3=O)cc21
InChIInChI=1S/C50H48N6O6/c1-35(12-11-19-46(58)53(30-31-57)33-36-13-5-2-6-14-36)50(62)42-32-41(56-48(60)29-26-44(52-56)39-17-9-4-10-18-39)24-27-45(42)54(49(50)61)34-37-20-22-40(23-21-37)55-47(59)28-25-43(51-55)38-15-7-3-8-16-38/h2-18,20-24,27,32,35,57,62H,19,25-26,28-31,33-34H2,1H3/b12-11+/t35-,50+/m0/s1
InChIKeyAMHZVBFUAVPLGH-OGBAIEEVSA-N
XLogP7.09
TPSA146.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.97
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide with MolForge

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Related Compounds

(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-phenylindol-3-yl]hex-3-enamide
CID 23759708
(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-2-one
CID 23759954
(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
CID 23902049
(E,5S)-N-benzyl-5-[(3R)-1-benzyl-3-hydroxy-2-oxo-5-(2-oxopiperazin-1-yl)indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
CID 23760064
(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-2-one
CID 23817748
(3S)-1-benzyl-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)indol-2-one
CID 23902298
(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
CID 23930147
(3S)-1-benzyl-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)indol-2-one
CID 23789007
(E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]hex-3-enamide
CID 23958146
(E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
CID 23985926
(E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-1-[[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]methyl]-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
CID 23930263
[1-[4-[[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-chloro-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate
CID 23788955

Frequently Asked Questions

What is the IUPAC name of (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide?
The IUPAC name of (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide (CID 23930073) is (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide.
What is the SMILES notation for (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide?
The canonical SMILES for (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide is C[C@@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@]1(O)C(=O)N(Cc2ccc(N3N=C(c4ccccc4)CCC3=O)cc2)c2ccc(N3N=C(c4ccccc4)CCC3=O)cc21.
What is the InChIKey of (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide?
The InChIKey is AMHZVBFUAVPLGH-OGBAIEEVSA-N. The full InChI is InChI=1S/C50H48N6O6/c1-35(12-11-19-46(58)53(30-31-57)33-36-13-5-2-6-14-36)50(62)42-32-41(56-48(60)29-26-44(52-56)39-17-9-4-10-18-39)24-27-45(42)54(49(50)61)34-37-20-22-40(23-21-37)55-47(59)28-25-43(51-55)38-15-7-3-8-16-38/h2-18,20-24,27,32,35,57,62H,19,25-26,28-31,33-34H2,1H3/b12-11+/t35-,50+/m0/s1.
What are the key properties of (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide?
(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide has a molecular weight of 828.97 g/mol, XLogP of 7.09, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide is sourced from PubChem (CID 23930073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).