(3S)-N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

C20H27N3O5S — CID 39338523

IUPAC(3S)-N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H27N3O5S/c1-13(2)18(20(26)21-15-8-9-29(27,28)12-15)22-19(25)14-10-17(24)23(11-14)16-6-4-3-5-7-16/h3-7,13-15,18H,8-12H2,1-2H3,(H,21,26)(H,22,25)/t14-,15+,18-/m0/s1
InChIKeyCWHUFKFZMVVZGP-DAYGRLMNSA-N
MW421.52 g/mol
LogP0.48
Rot. Bonds6

About (3S)-N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

(3S)-N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 39338523) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
PubChem CID39338523
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name(3S)-N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H27N3O5S/c1-13(2)18(20(26)21-15-8-9-29(27,28)12-15)22-19(25)14-10-17(24)23(11-14)16-6-4-3-5-7-16/h3-7,13-15,18H,8-12H2,1-2H3,(H,21,26)(H,22,25)/t14-,15+,18-/m0/s1
InChIKeyCWHUFKFZMVVZGP-DAYGRLMNSA-N
XLogP0.48
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide with MolForge

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Related Compounds

N-[1-[(1,1-dioxothiolan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 56727591
(3S)-N-[(2S)-1-(cyclopropylamino)-3-methyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39312213
N-(1,1-dioxothiolan-3-yl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113185972
1-[4-(dimethylamino)phenyl]-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113189623
N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46558971
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8956375
(3R)-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39348196
(2R)-2-[[(3S)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]propanoic acid
CID 39889994
(3S)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7633205
1-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 51240390
1-(4-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 42952897
(3S)-N-[(2S)-1-(cyclopropylamino)-1-oxo-3-phenylpropan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39350752

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (CID 39338523) is (3S)-N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is CC(C)[C@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)C(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The InChIKey is CWHUFKFZMVVZGP-DAYGRLMNSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-13(2)18(20(26)21-15-8-9-29(27,28)12-15)22-19(25)14-10-17(24)23(11-14)16-6-4-3-5-7-16/h3-7,13-15,18H,8-12H2,1-2H3,(H,21,26)(H,22,25)/t14-,15+,18-/m0/s1.
What are the key properties of (3S)-N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
(3S)-N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 421.52 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 39338523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).