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

C28H27FIN3O6 — CID 68619858

IUPAC(2S,3S)-2-[(4R)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluoro-4-iodophenyl)-3-phenylbutanamide
SMILESC[C@@H](c1ccccc1)[C@@H](C(=O)Nc1ccc(I)cc1F)N1C(=O)N[C@H](c2ccc(OC[C@@H](O)CO)cc2)C1=O
InChIInChI=1S/C28H27FIN3O6/c1-16(17-5-3-2-4-6-17)25(26(36)31-23-12-9-19(30)13-22(23)29)33-27(37)24(32-28(33)38)18-7-10-21(11-8-18)39-15-20(35)14-34/h2-13,16,20,24-25,34-35H,14-15H2,1H3,(H,31,36)(H,32,38)/t16-,20-,24+,25-/m0/s1
InChIKeyMEPDJWRMAAUPBM-QWAYJBQGSA-N
MW647.44 g/mol
LogP3.57
Rot. Bonds10

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

(2S,3S)-2-[(4R)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluoro-4-iodophenyl)-3-phenylbutanamide (PubChem CID 68619858) has the molecular formula C28H27FIN3O6 and a molecular weight of 647.44 g/mol. Its IUPAC name is (2S,3S)-2-[(4R)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluoro-4-iodophenyl)-3-phenylbutanamide.

Molecular Properties

Compound Name(2S,3S)-2-[(4R)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluoro-4-iodophenyl)-3-phenylbutanamide
PubChem CID68619858
Molecular FormulaC28H27FIN3O6
Molecular Weight647.44 g/mol
Exact Mass647.09
IUPAC Name(2S,3S)-2-[(4R)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluoro-4-iodophenyl)-3-phenylbutanamide
SMILESC[C@@H](c1ccccc1)[C@@H](C(=O)Nc1ccc(I)cc1F)N1C(=O)N[C@H](c2ccc(OC[C@@H](O)CO)cc2)C1=O
InChIInChI=1S/C28H27FIN3O6/c1-16(17-5-3-2-4-6-17)25(26(36)31-23-12-9-19(30)13-22(23)29)33-27(37)24(32-28(33)38)18-7-10-21(11-8-18)39-15-20(35)14-34/h2-13,16,20,24-25,34-35H,14-15H2,1H3,(H,31,36)(H,32,38)/t16-,20-,24+,25-/m0/s1
InChIKeyMEPDJWRMAAUPBM-QWAYJBQGSA-N
XLogP3.57
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.44
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (2S,3S)-2-[(4R)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluoro-4-iodophenyl)-3-phenylbutanamide?
The IUPAC name of (2S,3S)-2-[(4R)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluoro-4-iodophenyl)-3-phenylbutanamide (CID 68619858) is (2S,3S)-2-[(4R)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluoro-4-iodophenyl)-3-phenylbutanamide.
What is the SMILES notation for (2S,3S)-2-[(4R)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluoro-4-iodophenyl)-3-phenylbutanamide?
The canonical SMILES for (2S,3S)-2-[(4R)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluoro-4-iodophenyl)-3-phenylbutanamide is C[C@@H](c1ccccc1)[C@@H](C(=O)Nc1ccc(I)cc1F)N1C(=O)N[C@H](c2ccc(OC[C@@H](O)CO)cc2)C1=O.
What is the InChIKey of (2S,3S)-2-[(4R)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluoro-4-iodophenyl)-3-phenylbutanamide?
The InChIKey is MEPDJWRMAAUPBM-QWAYJBQGSA-N. The full InChI is InChI=1S/C28H27FIN3O6/c1-16(17-5-3-2-4-6-17)25(26(36)31-23-12-9-19(30)13-22(23)29)33-27(37)24(32-28(33)38)18-7-10-21(11-8-18)39-15-20(35)14-34/h2-13,16,20,24-25,34-35H,14-15H2,1H3,(H,31,36)(H,32,38)/t16-,20-,24+,25-/m0/s1.
What are the key properties of (2S,3S)-2-[(4R)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluoro-4-iodophenyl)-3-phenylbutanamide?
(2S,3S)-2-[(4R)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluoro-4-iodophenyl)-3-phenylbutanamide has a molecular weight of 647.44 g/mol, XLogP of 3.57, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(4R)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluoro-4-iodophenyl)-3-phenylbutanamide is sourced from PubChem (CID 68619858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).