(5R)-3-[(1S,2S)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(1-methoxyethoxy)phenyl]imidazolidine-2,4-dione

C28H27IN4O4 — CID 66815282

IUPAC(5R)-3-[(1S,2S)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(1-methoxyethoxy)phenyl]imidazolidine-2,4-dione
SMILESCOC(C)Oc1ccc([C@H]2NC(=O)N([C@H](c3nc4ccc(I)cc4[nH]3)[C@@H](C)c3ccccc3)C2=O)cc1
InChIInChI=1S/C28H27IN4O4/c1-16(18-7-5-4-6-8-18)25(26-30-22-14-11-20(29)15-23(22)31-26)33-27(34)24(32-28(33)35)19-9-12-21(13-10-19)37-17(2)36-3/h4-17,24-25H,1-3H3,(H,30,31)(H,32,35)/t16-,17?,24+,25-/m0/s1
InChIKeyPWOMUXCJKWNFOA-IQHOJVDBSA-N
MW610.45 g/mol
LogP5.68
Rot. Bonds8

About (5R)-3-[(1S,2S)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(1-methoxyethoxy)phenyl]imidazolidine-2,4-dione

(5R)-3-[(1S,2S)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(1-methoxyethoxy)phenyl]imidazolidine-2,4-dione (PubChem CID 66815282) has the molecular formula C28H27IN4O4 and a molecular weight of 610.45 g/mol. Its IUPAC name is (5R)-3-[(1S,2S)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(1-methoxyethoxy)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[(1S,2S)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(1-methoxyethoxy)phenyl]imidazolidine-2,4-dione
PubChem CID66815282
Molecular FormulaC28H27IN4O4
Molecular Weight610.45 g/mol
Exact Mass610.11
IUPAC Name(5R)-3-[(1S,2S)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(1-methoxyethoxy)phenyl]imidazolidine-2,4-dione
SMILESCOC(C)Oc1ccc([C@H]2NC(=O)N([C@H](c3nc4ccc(I)cc4[nH]3)[C@@H](C)c3ccccc3)C2=O)cc1
InChIInChI=1S/C28H27IN4O4/c1-16(18-7-5-4-6-8-18)25(26-30-22-14-11-20(29)15-23(22)31-26)33-27(34)24(32-28(33)35)19-9-12-21(13-10-19)37-17(2)36-3/h4-17,24-25H,1-3H3,(H,30,31)(H,32,35)/t16-,17?,24+,25-/m0/s1
InChIKeyPWOMUXCJKWNFOA-IQHOJVDBSA-N
XLogP5.68
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.45
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[(1S,2S)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(1-methoxyethoxy)phenyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-3-[(1S,2S)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(1-methoxyethoxy)phenyl]imidazolidine-2,4-dione (CID 66815282) is (5R)-3-[(1S,2S)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(1-methoxyethoxy)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-[(1S,2S)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(1-methoxyethoxy)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-3-[(1S,2S)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(1-methoxyethoxy)phenyl]imidazolidine-2,4-dione is COC(C)Oc1ccc([C@H]2NC(=O)N([C@H](c3nc4ccc(I)cc4[nH]3)[C@@H](C)c3ccccc3)C2=O)cc1.
What is the InChIKey of (5R)-3-[(1S,2S)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(1-methoxyethoxy)phenyl]imidazolidine-2,4-dione?
The InChIKey is PWOMUXCJKWNFOA-IQHOJVDBSA-N. The full InChI is InChI=1S/C28H27IN4O4/c1-16(18-7-5-4-6-8-18)25(26-30-22-14-11-20(29)15-23(22)31-26)33-27(34)24(32-28(33)35)19-9-12-21(13-10-19)37-17(2)36-3/h4-17,24-25H,1-3H3,(H,30,31)(H,32,35)/t16-,17?,24+,25-/m0/s1.
What are the key properties of (5R)-3-[(1S,2S)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(1-methoxyethoxy)phenyl]imidazolidine-2,4-dione?
(5R)-3-[(1S,2S)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(1-methoxyethoxy)phenyl]imidazolidine-2,4-dione has a molecular weight of 610.45 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[(1S,2S)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(1-methoxyethoxy)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 66815282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).