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

C27H25BrN4O4 — CID 71031735

IUPAC(5R)-3-[(2S)-1-(6-bromo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione
SMILESC[C@@H](c1ccccc1)C(c1nc2ccc(Br)cc2[nH]1)N1C(=O)N[C@H](c2ccc(OCCO)cc2)C1=O
InChIInChI=1S/C27H25BrN4O4/c1-16(17-5-3-2-4-6-17)24(25-29-21-12-9-19(28)15-22(21)30-25)32-26(34)23(31-27(32)35)18-7-10-20(11-8-18)36-14-13-33/h2-12,15-16,23-24,33H,13-14H2,1H3,(H,29,30)(H,31,35)/t16-,23+,24?/m0/s1
InChIKeyYBYKZMOIGLMURG-DISUIHDWSA-N
MW549.43 g/mol
LogP4.83
Rot. Bonds8

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

(5R)-3-[(2S)-1-(6-bromo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione (PubChem CID 71031735) has the molecular formula C27H25BrN4O4 and a molecular weight of 549.43 g/mol. Its IUPAC name is (5R)-3-[(2S)-1-(6-bromo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[(2S)-1-(6-bromo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione
PubChem CID71031735
Molecular FormulaC27H25BrN4O4
Molecular Weight549.43 g/mol
Exact Mass548.11
IUPAC Name(5R)-3-[(2S)-1-(6-bromo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione
SMILESC[C@@H](c1ccccc1)C(c1nc2ccc(Br)cc2[nH]1)N1C(=O)N[C@H](c2ccc(OCCO)cc2)C1=O
InChIInChI=1S/C27H25BrN4O4/c1-16(17-5-3-2-4-6-17)24(25-29-21-12-9-19(28)15-22(21)30-25)32-26(34)23(31-27(32)35)18-7-10-20(11-8-18)36-14-13-33/h2-12,15-16,23-24,33H,13-14H2,1H3,(H,29,30)(H,31,35)/t16-,23+,24?/m0/s1
InChIKeyYBYKZMOIGLMURG-DISUIHDWSA-N
XLogP4.83
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.43
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[(2S)-1-(6-bromo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-3-[(2S)-1-(6-bromo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione (CID 71031735) is (5R)-3-[(2S)-1-(6-bromo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-[(2S)-1-(6-bromo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-3-[(2S)-1-(6-bromo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione is C[C@@H](c1ccccc1)C(c1nc2ccc(Br)cc2[nH]1)N1C(=O)N[C@H](c2ccc(OCCO)cc2)C1=O.
What is the InChIKey of (5R)-3-[(2S)-1-(6-bromo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione?
The InChIKey is YBYKZMOIGLMURG-DISUIHDWSA-N. The full InChI is InChI=1S/C27H25BrN4O4/c1-16(17-5-3-2-4-6-17)24(25-29-21-12-9-19(28)15-22(21)30-25)32-26(34)23(31-27(32)35)18-7-10-20(11-8-18)36-14-13-33/h2-12,15-16,23-24,33H,13-14H2,1H3,(H,29,30)(H,31,35)/t16-,23+,24?/m0/s1.
What are the key properties of (5R)-3-[(2S)-1-(6-bromo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione?
(5R)-3-[(2S)-1-(6-bromo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione has a molecular weight of 549.43 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[(2S)-1-(6-bromo-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 71031735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).