(3R)-2-[(4R)-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluoro-4-iodophenyl)-3-hydroxybutanamide

C22H23FIN3O7 — CID 143528453

IUPAC(3R)-2-[(4R)-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluoro-4-iodophenyl)-3-hydroxybutanamide
SMILESC[C@@H](O)C(C(=O)Nc1ccc(I)cc1F)N1C(=O)N[C@H](c2ccc(OC[C@H](O)CO)cc2)C1=O
InChIInChI=1S/C22H23FIN3O7/c1-11(29)19(20(31)25-17-7-4-13(24)8-16(17)23)27-21(32)18(26-22(27)33)12-2-5-15(6-3-12)34-10-14(30)9-28/h2-8,11,14,18-19,28-30H,9-10H2,1H3,(H,25,31)(H,26,33)/t11-,14-,18-,19?/m1/s1
InChIKeyAGDCYXKLUABHJI-XSUNQSGOSA-N
MW587.34 g/mol
LogP1.14
Rot. Bonds9

About (3R)-2-[(4R)-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluoro-4-iodophenyl)-3-hydroxybutanamide

(3R)-2-[(4R)-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluoro-4-iodophenyl)-3-hydroxybutanamide (PubChem CID 143528453) has the molecular formula C22H23FIN3O7 and a molecular weight of 587.34 g/mol. Its IUPAC name is (3R)-2-[(4R)-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluoro-4-iodophenyl)-3-hydroxybutanamide.

Molecular Properties

Compound Name(3R)-2-[(4R)-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluoro-4-iodophenyl)-3-hydroxybutanamide
PubChem CID143528453
Molecular FormulaC22H23FIN3O7
Molecular Weight587.34 g/mol
Exact Mass587.06
IUPAC Name(3R)-2-[(4R)-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluoro-4-iodophenyl)-3-hydroxybutanamide
SMILESC[C@@H](O)C(C(=O)Nc1ccc(I)cc1F)N1C(=O)N[C@H](c2ccc(OC[C@H](O)CO)cc2)C1=O
InChIInChI=1S/C22H23FIN3O7/c1-11(29)19(20(31)25-17-7-4-13(24)8-16(17)23)27-21(32)18(26-22(27)33)12-2-5-15(6-3-12)34-10-14(30)9-28/h2-8,11,14,18-19,28-30H,9-10H2,1H3,(H,25,31)(H,26,33)/t11-,14-,18-,19?/m1/s1
InChIKeyAGDCYXKLUABHJI-XSUNQSGOSA-N
XLogP1.14
TPSA148.43 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.34
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 (3R)-2-[(4R)-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluoro-4-iodophenyl)-3-hydroxybutanamide?
The IUPAC name of (3R)-2-[(4R)-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluoro-4-iodophenyl)-3-hydroxybutanamide (CID 143528453) is (3R)-2-[(4R)-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluoro-4-iodophenyl)-3-hydroxybutanamide.
What is the SMILES notation for (3R)-2-[(4R)-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluoro-4-iodophenyl)-3-hydroxybutanamide?
The canonical SMILES for (3R)-2-[(4R)-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluoro-4-iodophenyl)-3-hydroxybutanamide is C[C@@H](O)C(C(=O)Nc1ccc(I)cc1F)N1C(=O)N[C@H](c2ccc(OC[C@H](O)CO)cc2)C1=O.
What is the InChIKey of (3R)-2-[(4R)-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluoro-4-iodophenyl)-3-hydroxybutanamide?
The InChIKey is AGDCYXKLUABHJI-XSUNQSGOSA-N. The full InChI is InChI=1S/C22H23FIN3O7/c1-11(29)19(20(31)25-17-7-4-13(24)8-16(17)23)27-21(32)18(26-22(27)33)12-2-5-15(6-3-12)34-10-14(30)9-28/h2-8,11,14,18-19,28-30H,9-10H2,1H3,(H,25,31)(H,26,33)/t11-,14-,18-,19?/m1/s1.
What are the key properties of (3R)-2-[(4R)-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluoro-4-iodophenyl)-3-hydroxybutanamide?
(3R)-2-[(4R)-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluoro-4-iodophenyl)-3-hydroxybutanamide has a molecular weight of 587.34 g/mol, XLogP of 1.14, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(4R)-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluoro-4-iodophenyl)-3-hydroxybutanamide is sourced from PubChem (CID 143528453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).