(5S)-5-[(4-chlorophenyl)methyl]-3-[(2S)-1-cyclohexyl-4-methyl-3-oxohexan-2-yl]imidazolidine-2,4-dione

C23H31ClN2O3 — CID 143606746

IUPAC(5S)-5-[(4-chlorophenyl)methyl]-3-[(2S)-1-cyclohexyl-4-methyl-3-oxohexan-2-yl]imidazolidine-2,4-dione
SMILESCCC(C)C(=O)[C@H](CC1CCCCC1)N1C(=O)N[C@@H](Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C23H31ClN2O3/c1-3-15(2)21(27)20(14-16-7-5-4-6-8-16)26-22(28)19(25-23(26)29)13-17-9-11-18(24)12-10-17/h9-12,15-16,19-20H,3-8,13-14H2,1-2H3,(H,25,29)/t15?,19-,20-/m0/s1
InChIKeyXXZILVZHHANZFN-FIRGRZAASA-N
MW418.97 g/mol
LogP4.76
Rot. Bonds8

About (5S)-5-[(4-chlorophenyl)methyl]-3-[(2S)-1-cyclohexyl-4-methyl-3-oxohexan-2-yl]imidazolidine-2,4-dione

(5S)-5-[(4-chlorophenyl)methyl]-3-[(2S)-1-cyclohexyl-4-methyl-3-oxohexan-2-yl]imidazolidine-2,4-dione (PubChem CID 143606746) has the molecular formula C23H31ClN2O3 and a molecular weight of 418.97 g/mol. Its IUPAC name is (5S)-5-[(4-chlorophenyl)methyl]-3-[(2S)-1-cyclohexyl-4-methyl-3-oxohexan-2-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[(4-chlorophenyl)methyl]-3-[(2S)-1-cyclohexyl-4-methyl-3-oxohexan-2-yl]imidazolidine-2,4-dione
PubChem CID143606746
Molecular FormulaC23H31ClN2O3
Molecular Weight418.97 g/mol
Exact Mass418.20
IUPAC Name(5S)-5-[(4-chlorophenyl)methyl]-3-[(2S)-1-cyclohexyl-4-methyl-3-oxohexan-2-yl]imidazolidine-2,4-dione
SMILESCCC(C)C(=O)[C@H](CC1CCCCC1)N1C(=O)N[C@@H](Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C23H31ClN2O3/c1-3-15(2)21(27)20(14-16-7-5-4-6-8-16)26-22(28)19(25-23(26)29)13-17-9-11-18(24)12-10-17/h9-12,15-16,19-20H,3-8,13-14H2,1-2H3,(H,25,29)/t15?,19-,20-/m0/s1
InChIKeyXXZILVZHHANZFN-FIRGRZAASA-N
XLogP4.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-chlorophenyl)methyl]-3-[(2S)-1-cyclohexyl-4-methyl-3-oxohexan-2-yl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[(4-chlorophenyl)methyl]-3-[(2S)-1-cyclohexyl-4-methyl-3-oxohexan-2-yl]imidazolidine-2,4-dione (CID 143606746) is (5S)-5-[(4-chlorophenyl)methyl]-3-[(2S)-1-cyclohexyl-4-methyl-3-oxohexan-2-yl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[(4-chlorophenyl)methyl]-3-[(2S)-1-cyclohexyl-4-methyl-3-oxohexan-2-yl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[(4-chlorophenyl)methyl]-3-[(2S)-1-cyclohexyl-4-methyl-3-oxohexan-2-yl]imidazolidine-2,4-dione is CCC(C)C(=O)[C@H](CC1CCCCC1)N1C(=O)N[C@@H](Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of (5S)-5-[(4-chlorophenyl)methyl]-3-[(2S)-1-cyclohexyl-4-methyl-3-oxohexan-2-yl]imidazolidine-2,4-dione?
The InChIKey is XXZILVZHHANZFN-FIRGRZAASA-N. The full InChI is InChI=1S/C23H31ClN2O3/c1-3-15(2)21(27)20(14-16-7-5-4-6-8-16)26-22(28)19(25-23(26)29)13-17-9-11-18(24)12-10-17/h9-12,15-16,19-20H,3-8,13-14H2,1-2H3,(H,25,29)/t15?,19-,20-/m0/s1.
What are the key properties of (5S)-5-[(4-chlorophenyl)methyl]-3-[(2S)-1-cyclohexyl-4-methyl-3-oxohexan-2-yl]imidazolidine-2,4-dione?
(5S)-5-[(4-chlorophenyl)methyl]-3-[(2S)-1-cyclohexyl-4-methyl-3-oxohexan-2-yl]imidazolidine-2,4-dione has a molecular weight of 418.97 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4-chlorophenyl)methyl]-3-[(2S)-1-cyclohexyl-4-methyl-3-oxohexan-2-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 143606746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).