4-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzoic acid;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(morpholine-4-carbonyl)phenyl]imidazolidine-2,4-dione

C44H41N7O12 — CID 158630717

IUPAC4-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzoic acid;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(morpholine-4-carbonyl)phenyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(C(=O)N4CCOCC4)cc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(C(=O)O)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C24H24N4O6.C20H17N3O6/c1-33-18-7-4-16-13-28(21(30)19(16)12-18)14-24(22(31)25-23(32)26-24)17-5-2-15(3-6-17)20(29)27-8-10-34-11-9-27;1-29-14-7-4-12-9-23(16(24)15(12)8-14)10-20(18(27)21-19(28)22-20)13-5-2-11(3-6-13)17(25)26/h2-7,12H,8-11,13-14H2,1H3,(H2,25,26,31,32);2-8H,9-10H2,1H3,(H,25,26)(H2,21,22,27,28)/t24-;20-/m00/s1
InChIKeyHZDUDAGZABIGSH-ZAJBSXPZSA-N
MW859.85 g/mol
LogP1.94
Rot. Bonds10

About 4-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzoic acid;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(morpholine-4-carbonyl)phenyl]imidazolidine-2,4-dione

4-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzoic acid;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(morpholine-4-carbonyl)phenyl]imidazolidine-2,4-dione (PubChem CID 158630717) has the molecular formula C44H41N7O12 and a molecular weight of 859.85 g/mol. Its IUPAC name is 4-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzoic acid;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(morpholine-4-carbonyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name4-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzoic acid;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(morpholine-4-carbonyl)phenyl]imidazolidine-2,4-dione
PubChem CID158630717
Molecular FormulaC44H41N7O12
Molecular Weight859.85 g/mol
Exact Mass859.28
IUPAC Name4-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzoic acid;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(morpholine-4-carbonyl)phenyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(C(=O)N4CCOCC4)cc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(C(=O)O)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C24H24N4O6.C20H17N3O6/c1-33-18-7-4-16-13-28(21(30)19(16)12-18)14-24(22(31)25-23(32)26-24)17-5-2-15(3-6-17)20(29)27-8-10-34-11-9-27;1-29-14-7-4-12-9-23(16(24)15(12)8-14)10-20(18(27)21-19(28)22-20)13-5-2-11(3-6-13)17(25)26/h2-7,12H,8-11,13-14H2,1H3,(H2,25,26,31,32);2-8H,9-10H2,1H3,(H,25,26)(H2,21,22,27,28)/t24-;20-/m00/s1
InChIKeyHZDUDAGZABIGSH-ZAJBSXPZSA-N
XLogP1.94
TPSA242.32 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.85
LogP ≤ 51.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzoic acid;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(morpholine-4-carbonyl)phenyl]imidazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzoic acid;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(morpholine-4-carbonyl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 4-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzoic acid;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(morpholine-4-carbonyl)phenyl]imidazolidine-2,4-dione (CID 158630717) is 4-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzoic acid;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(morpholine-4-carbonyl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 4-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzoic acid;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(morpholine-4-carbonyl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 4-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzoic acid;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(morpholine-4-carbonyl)phenyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(C(=O)N4CCOCC4)cc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(C(=O)O)cc3)NC(=O)NC1=O)C2.
What is the InChIKey of 4-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzoic acid;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(morpholine-4-carbonyl)phenyl]imidazolidine-2,4-dione?
The InChIKey is HZDUDAGZABIGSH-ZAJBSXPZSA-N. The full InChI is InChI=1S/C24H24N4O6.C20H17N3O6/c1-33-18-7-4-16-13-28(21(30)19(16)12-18)14-24(22(31)25-23(32)26-24)17-5-2-15(3-6-17)20(29)27-8-10-34-11-9-27;1-29-14-7-4-12-9-23(16(24)15(12)8-14)10-20(18(27)21-19(28)22-20)13-5-2-11(3-6-13)17(25)26/h2-7,12H,8-11,13-14H2,1H3,(H2,25,26,31,32);2-8H,9-10H2,1H3,(H,25,26)(H2,21,22,27,28)/t24-;20-/m00/s1.
What are the key properties of 4-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzoic acid;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(morpholine-4-carbonyl)phenyl]imidazolidine-2,4-dione?
4-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzoic acid;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(morpholine-4-carbonyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 859.85 g/mol, XLogP of 1.94, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzoic acid;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(morpholine-4-carbonyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 158630717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).