N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide

C19H25N3O6S — CID 97489298

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-3-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide
SMILESCOc1ccc(CCN2C(=O)N[C@@H](CCC(=O)N[C@@H]3CCS(=O)(=O)C3)C2=O)cc1
InChIInChI=1S/C19H25N3O6S/c1-28-15-4-2-13(3-5-15)8-10-22-18(24)16(21-19(22)25)6-7-17(23)20-14-9-11-29(26,27)12-14/h2-5,14,16H,6-12H2,1H3,(H,20,23)(H,21,25)/t14-,16+/m1/s1
InChIKeyCZEHYDXLYILRGS-ZBFHGGJFSA-N
MW423.49 g/mol
LogP0.24
Rot. Bonds8

About N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide

N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide (PubChem CID 97489298) has the molecular formula C19H25N3O6S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-3-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide
PubChem CID97489298
Molecular FormulaC19H25N3O6S
Molecular Weight423.49 g/mol
Exact Mass423.15
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-3-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide
SMILESCOc1ccc(CCN2C(=O)N[C@@H](CCC(=O)N[C@@H]3CCS(=O)(=O)C3)C2=O)cc1
InChIInChI=1S/C19H25N3O6S/c1-28-15-4-2-13(3-5-15)8-10-22-18(24)16(21-19(22)25)6-7-17(23)20-14-9-11-29(26,27)12-14/h2-5,14,16H,6-12H2,1H3,(H,20,23)(H,21,25)/t14-,16+/m1/s1
InChIKeyCZEHYDXLYILRGS-ZBFHGGJFSA-N
XLogP0.24
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide
CID 75488695
N-cyclopropyl-2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 75531992
N-(2-hydroxyethyl)-3-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide
CID 110210460
2-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 97264927
3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 75488694
N-(4,5-dimethyl-2,3-dihydro-1,3-thiazol-2-yl)-3-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide
CID 86207589
3-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-[(2R)-4-methyl-2,3-dihydro-1,3-thiazol-2-yl]propanamide
CID 99871054
3-[(4R)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(oxan-4-ylmethyl)propanamide
CID 99871365
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
3-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 41062840
N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-3-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide
CID 126417347
N-(1,1-dioxothiolan-3-yl)-2-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 102564371

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide (CID 97489298) is N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide is COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)N[C@@H]3CCS(=O)(=O)C3)C2=O)cc1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide?
The InChIKey is CZEHYDXLYILRGS-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H25N3O6S/c1-28-15-4-2-13(3-5-15)8-10-22-18(24)16(21-19(22)25)6-7-17(23)20-14-9-11-29(26,27)12-14/h2-5,14,16H,6-12H2,1H3,(H,20,23)(H,21,25)/t14-,16+/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide has a molecular weight of 423.49 g/mol, XLogP of 0.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide is sourced from PubChem (CID 97489298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).