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

C29H26N4O4 — CID 87166199

IUPAC(5R)-3-[(1S,2R)-1-(6-ethynyl-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione
SMILESC#Cc1ccc2nc([C@H]([C@H](C)c3ccccc3)N3C(=O)N[C@H](c4ccc(OCCO)cc4)C3=O)[nH]c2c1
InChIInChI=1S/C29H26N4O4/c1-3-19-9-14-23-24(17-19)31-27(30-23)26(18(2)20-7-5-4-6-8-20)33-28(35)25(32-29(33)36)21-10-12-22(13-11-21)37-16-15-34/h1,4-14,17-18,25-26,34H,15-16H2,2H3,(H,30,31)(H,32,36)/t18-,25-,26+/m1/s1
InChIKeyHPANRIOFRGTCGN-IHMJZKOGSA-N
MW494.55 g/mol
LogP4.05
Rot. Bonds8

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

(5R)-3-[(1S,2R)-1-(6-ethynyl-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione (PubChem CID 87166199) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is (5R)-3-[(1S,2R)-1-(6-ethynyl-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[(1S,2R)-1-(6-ethynyl-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione
PubChem CID87166199
Molecular FormulaC29H26N4O4
Molecular Weight494.55 g/mol
Exact Mass494.20
IUPAC Name(5R)-3-[(1S,2R)-1-(6-ethynyl-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione
SMILESC#Cc1ccc2nc([C@H]([C@H](C)c3ccccc3)N3C(=O)N[C@H](c4ccc(OCCO)cc4)C3=O)[nH]c2c1
InChIInChI=1S/C29H26N4O4/c1-3-19-9-14-23-24(17-19)31-27(30-23)26(18(2)20-7-5-4-6-8-20)33-28(35)25(32-29(33)36)21-10-12-22(13-11-21)37-16-15-34/h1,4-14,17-18,25-26,34H,15-16H2,2H3,(H,30,31)(H,32,36)/t18-,25-,26+/m1/s1
InChIKeyHPANRIOFRGTCGN-IHMJZKOGSA-N
XLogP4.05
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (5R)-3-[(1S,2R)-1-(6-ethynyl-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-3-[(1S,2R)-1-(6-ethynyl-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione (CID 87166199) is (5R)-3-[(1S,2R)-1-(6-ethynyl-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-[(1S,2R)-1-(6-ethynyl-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-3-[(1S,2R)-1-(6-ethynyl-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione is C#Cc1ccc2nc([C@H]([C@H](C)c3ccccc3)N3C(=O)N[C@H](c4ccc(OCCO)cc4)C3=O)[nH]c2c1.
What is the InChIKey of (5R)-3-[(1S,2R)-1-(6-ethynyl-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione?
The InChIKey is HPANRIOFRGTCGN-IHMJZKOGSA-N. The full InChI is InChI=1S/C29H26N4O4/c1-3-19-9-14-23-24(17-19)31-27(30-23)26(18(2)20-7-5-4-6-8-20)33-28(35)25(32-29(33)36)21-10-12-22(13-11-21)37-16-15-34/h1,4-14,17-18,25-26,34H,15-16H2,2H3,(H,30,31)(H,32,36)/t18-,25-,26+/m1/s1.
What are the key properties of (5R)-3-[(1S,2R)-1-(6-ethynyl-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione?
(5R)-3-[(1S,2R)-1-(6-ethynyl-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione has a molecular weight of 494.55 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[(1S,2R)-1-(6-ethynyl-1H-benzimidazol-2-yl)-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 87166199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).