(5R)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-[(methylsulfanylamino)methyl]imidazolidine-2,4-dione

C26H24N6O6S — CID 88570061

IUPAC(5R)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-[(methylsulfanylamino)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@]4(CNSC)NC(=O)NC4=O)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C26H24N6O6S/c1-38-18-8-5-16-12-32(20(33)19(16)11-18)14-25(21(34)28-23(36)30-25)10-9-15-3-6-17(7-4-15)26(13-27-39-2)22(35)29-24(37)31-26/h3-8,11,27H,12-14H2,1-2H3,(H2,28,30,34,36)(H2,29,31,35,37)/t25-,26+/m1/s1
InChIKeyIKLGDNHZDWRROF-FTJBHMTQSA-N
MW548.58 g/mol
LogP0.18
Rot. Bonds7

About (5R)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-[(methylsulfanylamino)methyl]imidazolidine-2,4-dione

(5R)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-[(methylsulfanylamino)methyl]imidazolidine-2,4-dione (PubChem CID 88570061) has the molecular formula C26H24N6O6S and a molecular weight of 548.58 g/mol. Its IUPAC name is (5R)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-[(methylsulfanylamino)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-[(methylsulfanylamino)methyl]imidazolidine-2,4-dione
PubChem CID88570061
Molecular FormulaC26H24N6O6S
Molecular Weight548.58 g/mol
Exact Mass548.15
IUPAC Name(5R)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-[(methylsulfanylamino)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@]4(CNSC)NC(=O)NC4=O)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C26H24N6O6S/c1-38-18-8-5-16-12-32(20(33)19(16)11-18)14-25(21(34)28-23(36)30-25)10-9-15-3-6-17(7-4-15)26(13-27-39-2)22(35)29-24(37)31-26/h3-8,11,27H,12-14H2,1-2H3,(H2,28,30,34,36)(H2,29,31,35,37)/t25-,26+/m1/s1
InChIKeyIKLGDNHZDWRROF-FTJBHMTQSA-N
XLogP0.18
TPSA157.97 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.58
LogP ≤ 50.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (5R)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-[(methylsulfanylamino)methyl]imidazolidine-2,4-dione with MolForge

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Related Compounds

1-[4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]cyclopropane-1-carboxamide
CID 76671196
methyl 1-ethyl-4-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]piperidine-4-carboxylate
CID 58041779
5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(2-oxoimidazolidin-1-yl)phenyl]ethynyl]imidazolidine-2,4-dione
CID 76671030
(5R)-5-[2-(1H-indol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 52942531
(5R)-5-[(Z)-2-(4-fluorophenyl)ethenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 162099496
2-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide
CID 70314094
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 143512854
5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-methylimidazolidine-2,4-dione;6-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 159239246
5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylpyridine-2-carboxamide
CID 76573663
(5R)-5-[2-[4-[(E)-N-hydroxy-C-pyrrolidin-1-ylcarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 58041960
(5R)-5-[2-[4-[C-(azetidin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 123381311
(5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 58041898

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-[(methylsulfanylamino)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-[(methylsulfanylamino)methyl]imidazolidine-2,4-dione (CID 88570061) is (5R)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-[(methylsulfanylamino)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-[(methylsulfanylamino)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-[(methylsulfanylamino)methyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@]4(CNSC)NC(=O)NC4=O)cc3)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-[(methylsulfanylamino)methyl]imidazolidine-2,4-dione?
The InChIKey is IKLGDNHZDWRROF-FTJBHMTQSA-N. The full InChI is InChI=1S/C26H24N6O6S/c1-38-18-8-5-16-12-32(20(33)19(16)11-18)14-25(21(34)28-23(36)30-25)10-9-15-3-6-17(7-4-15)26(13-27-39-2)22(35)29-24(37)31-26/h3-8,11,27H,12-14H2,1-2H3,(H2,28,30,34,36)(H2,29,31,35,37)/t25-,26+/m1/s1.
What are the key properties of (5R)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-[(methylsulfanylamino)methyl]imidazolidine-2,4-dione?
(5R)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-[(methylsulfanylamino)methyl]imidazolidine-2,4-dione has a molecular weight of 548.58 g/mol, XLogP of 0.18, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-[(methylsulfanylamino)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 88570061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).