(5S)-5-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-3-(3,4-dichlorophenyl)imidazolidine-2,4-dione

C16H18Cl2N4O3 — CID 124699464

IUPAC(5S)-5-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-3-(3,4-dichlorophenyl)imidazolidine-2,4-dione
SMILESN[C@@H]1CCN(C(=O)CC[C@@H]2NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)C1
InChIInChI=1S/C16H18Cl2N4O3/c17-11-2-1-10(7-12(11)18)22-15(24)13(20-16(22)25)3-4-14(23)21-6-5-9(19)8-21/h1-2,7,9,13H,3-6,8,19H2,(H,20,25)/t9-,13+/m1/s1
InChIKeyUMBVMZPGSMEADR-RNCFNFMXSA-N
MW385.25 g/mol
LogP1.76
Rot. Bonds4

About (5S)-5-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-3-(3,4-dichlorophenyl)imidazolidine-2,4-dione

(5S)-5-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-3-(3,4-dichlorophenyl)imidazolidine-2,4-dione (PubChem CID 124699464) has the molecular formula C16H18Cl2N4O3 and a molecular weight of 385.25 g/mol. Its IUPAC name is (5S)-5-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-3-(3,4-dichlorophenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-3-(3,4-dichlorophenyl)imidazolidine-2,4-dione
PubChem CID124699464
Molecular FormulaC16H18Cl2N4O3
Molecular Weight385.25 g/mol
Exact Mass384.08
IUPAC Name(5S)-5-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-3-(3,4-dichlorophenyl)imidazolidine-2,4-dione
SMILESN[C@@H]1CCN(C(=O)CC[C@@H]2NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)C1
InChIInChI=1S/C16H18Cl2N4O3/c17-11-2-1-10(7-12(11)18)22-15(24)13(20-16(22)25)3-4-14(23)21-6-5-9(19)8-21/h1-2,7,9,13H,3-6,8,19H2,(H,20,25)/t9-,13+/m1/s1
InChIKeyUMBVMZPGSMEADR-RNCFNFMXSA-N
XLogP1.76
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 51.76
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-(3,4-dichlorophenyl)-5-[3-[(3R)-3-methylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 124591197
(5S)-3-(3,4-dichlorophenyl)-5-[3-[(2S)-2-methylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 124571377
5-[3-[3-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-3-oxopropyl]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 166331717
3-(4-chlorophenyl)-5-[3-[4-[2-[4-(3,5-dichlorophenyl)triazol-1-yl]ethyl]azepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 166344508
1-[(3R)-1-[3-[(4R)-1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 177250754
(3-aminopyrrolidin-1-yl)-(3,4-dichlorophenyl)methanone
CID 59657843
methyl 3-[(4R)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate
CID 166233884
1-(3-aminopiperidin-1-yl)-4-(3,4-dichlorophenyl)butan-1-one;hydrochloride
CID 119379855
N-[3-[(4S)-4-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]phenyl]acetamide
CID 110206841
3-(3,4-dichlorophenyl)-5-methylimidazolidine-2,4-dione
CID 12900458
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 55146937
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 95365649

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-3-(3,4-dichlorophenyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-3-(3,4-dichlorophenyl)imidazolidine-2,4-dione (CID 124699464) is (5S)-5-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-3-(3,4-dichlorophenyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-3-(3,4-dichlorophenyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-3-(3,4-dichlorophenyl)imidazolidine-2,4-dione is N[C@@H]1CCN(C(=O)CC[C@@H]2NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)C1.
What is the InChIKey of (5S)-5-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-3-(3,4-dichlorophenyl)imidazolidine-2,4-dione?
The InChIKey is UMBVMZPGSMEADR-RNCFNFMXSA-N. The full InChI is InChI=1S/C16H18Cl2N4O3/c17-11-2-1-10(7-12(11)18)22-15(24)13(20-16(22)25)3-4-14(23)21-6-5-9(19)8-21/h1-2,7,9,13H,3-6,8,19H2,(H,20,25)/t9-,13+/m1/s1.
What are the key properties of (5S)-5-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-3-(3,4-dichlorophenyl)imidazolidine-2,4-dione?
(5S)-5-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-3-(3,4-dichlorophenyl)imidazolidine-2,4-dione has a molecular weight of 385.25 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-3-(3,4-dichlorophenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 124699464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).