(3S,4S)-4-methyl-1-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrolidine-3-carboxylic acid

C19H23N3O5 — CID 122112536

IUPAC(3S,4S)-4-methyl-1-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C2(C)NC(=O)N(CC(=O)N3C[C@@H](C)[C@H](C(=O)O)C3)C2=O)cc1
InChIInChI=1S/C19H23N3O5/c1-11-4-6-13(7-5-11)19(3)17(26)22(18(27)20-19)10-15(23)21-8-12(2)14(9-21)16(24)25/h4-7,12,14H,8-10H2,1-3H3,(H,20,27)(H,24,25)/t12-,14-,19?/m1/s1
InChIKeyXTLHELNALIFGMS-HNZAJYPGSA-N
MW373.41 g/mol
LogP0.94
Rot. Bonds4

About (3S,4S)-4-methyl-1-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 122112536) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrolidine-3-carboxylic acid
PubChem CID122112536
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Name(3S,4S)-4-methyl-1-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C2(C)NC(=O)N(CC(=O)N3C[C@@H](C)[C@H](C(=O)O)C3)C2=O)cc1
InChIInChI=1S/C19H23N3O5/c1-11-4-6-13(7-5-11)19(3)17(26)22(18(27)20-19)10-15(23)21-8-12(2)14(9-21)16(24)25/h4-7,12,14H,8-10H2,1-3H3,(H,20,27)(H,24,25)/t12-,14-,19?/m1/s1
InChIKeyXTLHELNALIFGMS-HNZAJYPGSA-N
XLogP0.94
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 7242654
(5S)-5-methyl-5-(4-methylphenyl)-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 7178929
3-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 120659910
(5S)-5-(4-tert-butylphenyl)-3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 31118115
(5S)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 7178688
5-methyl-3-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 119395359
5-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 112791409
3-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 119517289
3-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 166184627
(5R)-5-methyl-5-(4-methylphenyl)-3-phenacylimidazolidine-2,4-dione
CID 2711028
(5R)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 2581931
3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 43001987

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrolidine-3-carboxylic acid (CID 122112536) is (3S,4S)-4-methyl-1-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrolidine-3-carboxylic acid is Cc1ccc(C2(C)NC(=O)N(CC(=O)N3C[C@@H](C)[C@H](C(=O)O)C3)C2=O)cc1.
What is the InChIKey of (3S,4S)-4-methyl-1-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XTLHELNALIFGMS-HNZAJYPGSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-11-4-6-13(7-5-11)19(3)17(26)22(18(27)20-19)10-15(23)21-8-12(2)14(9-21)16(24)25/h4-7,12,14H,8-10H2,1-3H3,(H,20,27)(H,24,25)/t12-,14-,19?/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 373.41 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122112536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).