(5R)-5-benzyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione

C28H27N3O3S — CID 41094292

IUPAC(5R)-5-benzyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
SMILESC[C@@H]1CCN(C(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)c2ccccc2S1
InChIInChI=1S/C28H27N3O3S/c1-20-16-17-30(23-14-8-9-15-24(23)35-20)25(32)19-31-26(33)28(29-27(31)34,22-12-6-3-7-13-22)18-21-10-4-2-5-11-21/h2-15,20H,16-19H2,1H3,(H,29,34)/t20-,28-/m1/s1
InChIKeyQFWBHIORQBOIKK-PIIWDFAUSA-N
MW485.61 g/mol
LogP4.59
Rot. Bonds5

About (5R)-5-benzyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione

(5R)-5-benzyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione (PubChem CID 41094292) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is (5R)-5-benzyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-benzyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
PubChem CID41094292
Molecular FormulaC28H27N3O3S
Molecular Weight485.61 g/mol
Exact Mass485.18
IUPAC Name(5R)-5-benzyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
SMILESC[C@@H]1CCN(C(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)c2ccccc2S1
InChIInChI=1S/C28H27N3O3S/c1-20-16-17-30(23-14-8-9-15-24(23)35-20)25(32)19-31-26(33)28(29-27(31)34,22-12-6-3-7-13-22)18-21-10-4-2-5-11-21/h2-15,20H,16-19H2,1H3,(H,29,34)/t20-,28-/m1/s1
InChIKeyQFWBHIORQBOIKK-PIIWDFAUSA-N
XLogP4.59
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R)-5-benzyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione with MolForge

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Related Compounds

5-butyl-5-(4-fluorophenyl)-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 24650290
8-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7170007
(5R)-5-benzyl-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 2099184
(5S)-5-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-naphthalen-1-ylimidazolidine-2,4-dione
CID 40987723
(5R)-5-benzyl-3-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 7240320
(5S)-5-benzyl-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 7300130
5-(3,4-difluorophenyl)-5-methyl-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 55442648
(5S)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-benzyl-5-phenylimidazolidine-2,4-dione
CID 2705375
3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 42898324
2-[(4S)-4-benzyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-(4-methylcyclohexyl)acetamide
CID 7300103
(5R)-5-benzyl-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 7300133
1-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione
CID 41142464

Frequently Asked Questions

What is the IUPAC name of (5R)-5-benzyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione?
The IUPAC name of (5R)-5-benzyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione (CID 41094292) is (5R)-5-benzyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-benzyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-benzyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione is C[C@@H]1CCN(C(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)c2ccccc2S1.
What is the InChIKey of (5R)-5-benzyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione?
The InChIKey is QFWBHIORQBOIKK-PIIWDFAUSA-N. The full InChI is InChI=1S/C28H27N3O3S/c1-20-16-17-30(23-14-8-9-15-24(23)35-20)25(32)19-31-26(33)28(29-27(31)34,22-12-6-3-7-13-22)18-21-10-4-2-5-11-21/h2-15,20H,16-19H2,1H3,(H,29,34)/t20-,28-/m1/s1.
What are the key properties of (5R)-5-benzyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione?
(5R)-5-benzyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione has a molecular weight of 485.61 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-benzyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione is sourced from PubChem (CID 41094292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).