N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C21H27N3O6S — CID 40847111

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C21H27N3O6S/c1-21(15-6-3-2-4-7-15)19(26)24(20(27)22-21)13-18(25)23(12-17-8-5-10-30-17)16-9-11-31(28,29)14-16/h2-4,6-7,16-17H,5,8-14H2,1H3,(H,22,27)/t16-,17+,21-/m1/s1
InChIKeyHFASMMNQRRVRJA-LLGFUMIMSA-N
MW449.53 g/mol
LogP0.65
Rot. Bonds6

About N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 40847111) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID40847111
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C21H27N3O6S/c1-21(15-6-3-2-4-7-15)19(26)24(20(27)22-21)13-18(25)23(12-17-8-5-10-30-17)16-9-11-31(28,29)14-16/h2-4,6-7,16-17H,5,8-14H2,1H3,(H,22,27)/t16-,17+,21-/m1/s1
InChIKeyHFASMMNQRRVRJA-LLGFUMIMSA-N
XLogP0.65
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-phenylacetamide
CID 40846749
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 40846751
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7487042
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(4R)-4-methyl-4-(4-methylsulfonylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 97311635
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 24562049
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
CID 51723942
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
CID 124740906
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
CID 40881244
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 9449873
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 9449872
2-[(4R)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 41167169
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 2646971

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 40847111) is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)C1=O.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is HFASMMNQRRVRJA-LLGFUMIMSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-21(15-6-3-2-4-7-15)19(26)24(20(27)22-21)13-18(25)23(12-17-8-5-10-30-17)16-9-11-31(28,29)14-16/h2-4,6-7,16-17H,5,8-14H2,1H3,(H,22,27)/t16-,17+,21-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 449.53 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 40847111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).