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

C22H23IN4O2 — CID 66815290

IUPAC(5R)-3-[(1S,2R)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-propan-2-ylimidazolidine-2,4-dione
SMILESCC(C)[C@H]1NC(=O)N([C@H](c2nc3ccc(I)cc3[nH]2)[C@H](C)c2ccccc2)C1=O
InChIInChI=1S/C22H23IN4O2/c1-12(2)18-21(28)27(22(29)26-18)19(13(3)14-7-5-4-6-8-14)20-24-16-10-9-15(23)11-17(16)25-20/h4-13,18-19H,1-3H3,(H,24,25)(H,26,29)/t13-,18-,19+/m1/s1
InChIKeyZBCDOCFPEBXZIB-ZNOIYHFQSA-N
MW502.36 g/mol
LogP4.59
Rot. Bonds5

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

(5R)-3-[(1S,2R)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-propan-2-ylimidazolidine-2,4-dione (PubChem CID 66815290) has the molecular formula C22H23IN4O2 and a molecular weight of 502.36 g/mol. Its IUPAC name is (5R)-3-[(1S,2R)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-propan-2-ylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[(1S,2R)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-propan-2-ylimidazolidine-2,4-dione
PubChem CID66815290
Molecular FormulaC22H23IN4O2
Molecular Weight502.36 g/mol
Exact Mass502.09
IUPAC Name(5R)-3-[(1S,2R)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-propan-2-ylimidazolidine-2,4-dione
SMILESCC(C)[C@H]1NC(=O)N([C@H](c2nc3ccc(I)cc3[nH]2)[C@H](C)c2ccccc2)C1=O
InChIInChI=1S/C22H23IN4O2/c1-12(2)18-21(28)27(22(29)26-18)19(13(3)14-7-5-4-6-8-14)20-24-16-10-9-15(23)11-17(16)25-20/h4-13,18-19H,1-3H3,(H,24,25)(H,26,29)/t13-,18-,19+/m1/s1
InChIKeyZBCDOCFPEBXZIB-ZNOIYHFQSA-N
XLogP4.59
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.36
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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,2R)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-propan-2-ylimidazolidine-2,4-dione?
The IUPAC name of (5R)-3-[(1S,2R)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-propan-2-ylimidazolidine-2,4-dione (CID 66815290) is (5R)-3-[(1S,2R)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-propan-2-ylimidazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-[(1S,2R)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-propan-2-ylimidazolidine-2,4-dione?
The canonical SMILES for (5R)-3-[(1S,2R)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-propan-2-ylimidazolidine-2,4-dione is CC(C)[C@H]1NC(=O)N([C@H](c2nc3ccc(I)cc3[nH]2)[C@H](C)c2ccccc2)C1=O.
What is the InChIKey of (5R)-3-[(1S,2R)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-propan-2-ylimidazolidine-2,4-dione?
The InChIKey is ZBCDOCFPEBXZIB-ZNOIYHFQSA-N. The full InChI is InChI=1S/C22H23IN4O2/c1-12(2)18-21(28)27(22(29)26-18)19(13(3)14-7-5-4-6-8-14)20-24-16-10-9-15(23)11-17(16)25-20/h4-13,18-19H,1-3H3,(H,24,25)(H,26,29)/t13-,18-,19+/m1/s1.
What are the key properties of (5R)-3-[(1S,2R)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-propan-2-ylimidazolidine-2,4-dione?
(5R)-3-[(1S,2R)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-propan-2-ylimidazolidine-2,4-dione has a molecular weight of 502.36 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[(1S,2R)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-propan-2-ylimidazolidine-2,4-dione is sourced from PubChem (CID 66815290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).