N-[2-[1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazol-4-yl]ethyl]acetamide

C28H26N6O5 — CID 46200414

IUPACN-[2-[1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazol-4-yl]ethyl]acetamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-n4cnc(CCNC(C)=O)c4)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C28H26N6O5/c1-18(35)29-12-10-21-15-34(17-30-21)22-6-3-19(4-7-22)9-11-28(26(37)31-27(38)32-28)16-33-14-20-5-8-23(39-2)13-24(20)25(33)36/h3-8,13,15,17H,10,12,14,16H2,1-2H3,(H,29,35)(H2,31,32,37,38)/t28-/m1/s1
InChIKeyGFNBETLJKGCEAJ-MUUNZHRXSA-N
MW526.55 g/mol
LogP1.15
Rot. Bonds7

About N-[2-[1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazol-4-yl]ethyl]acetamide

N-[2-[1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazol-4-yl]ethyl]acetamide (PubChem CID 46200414) has the molecular formula C28H26N6O5 and a molecular weight of 526.55 g/mol. Its IUPAC name is N-[2-[1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazol-4-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazol-4-yl]ethyl]acetamide
PubChem CID46200414
Molecular FormulaC28H26N6O5
Molecular Weight526.55 g/mol
Exact Mass526.20
IUPAC NameN-[2-[1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazol-4-yl]ethyl]acetamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-n4cnc(CCNC(C)=O)c4)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C28H26N6O5/c1-18(35)29-12-10-21-15-34(17-30-21)22-6-3-19(4-7-22)9-11-28(26(37)31-27(38)32-28)16-33-14-20-5-8-23(39-2)13-24(20)25(33)36/h3-8,13,15,17H,10,12,14,16H2,1-2H3,(H,29,35)(H2,31,32,37,38)/t28-/m1/s1
InChIKeyGFNBETLJKGCEAJ-MUUNZHRXSA-N
XLogP1.15
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.55
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazol-4-yl]ethyl]acetamide?
The IUPAC name of N-[2-[1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazol-4-yl]ethyl]acetamide (CID 46200414) is N-[2-[1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazol-4-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazol-4-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazol-4-yl]ethyl]acetamide is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-n4cnc(CCNC(C)=O)c4)cc3)NC(=O)NC1=O)C2.
What is the InChIKey of N-[2-[1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazol-4-yl]ethyl]acetamide?
The InChIKey is GFNBETLJKGCEAJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H26N6O5/c1-18(35)29-12-10-21-15-34(17-30-21)22-6-3-19(4-7-22)9-11-28(26(37)31-27(38)32-28)16-33-14-20-5-8-23(39-2)13-24(20)25(33)36/h3-8,13,15,17H,10,12,14,16H2,1-2H3,(H,29,35)(H2,31,32,37,38)/t28-/m1/s1.
What are the key properties of N-[2-[1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazol-4-yl]ethyl]acetamide?
N-[2-[1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazol-4-yl]ethyl]acetamide has a molecular weight of 526.55 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazol-4-yl]ethyl]acetamide is sourced from PubChem (CID 46200414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).