(5S)-3-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-5-ethyl-5-phenylimidazolidine-2,4-dione

C23H28N4O3 — CID 9297366

IUPAC(5S)-3-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-5-ethyl-5-phenylimidazolidine-2,4-dione
SMILESCC[C@@]1(c2ccccc2)NC(=O)N(/N=C\c2cc(C)n(C[C@@H]3CCCO3)c2C)C1=O
InChIInChI=1S/C23H28N4O3/c1-4-23(19-9-6-5-7-10-19)21(28)27(22(29)25-23)24-14-18-13-16(2)26(17(18)3)15-20-11-8-12-30-20/h5-7,9-10,13-14,20H,4,8,11-12,15H2,1-3H3,(H,25,29)/b24-14-/t20-,23-/m0/s1
InChIKeyAMSQVWLJERIALY-LNXLVQHFSA-N
MW408.50 g/mol
LogP3.48
Rot. Bonds6

About (5S)-3-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-5-ethyl-5-phenylimidazolidine-2,4-dione

(5S)-3-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-5-ethyl-5-phenylimidazolidine-2,4-dione (PubChem CID 9297366) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is (5S)-3-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-5-ethyl-5-phenylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-5-ethyl-5-phenylimidazolidine-2,4-dione
PubChem CID9297366
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name(5S)-3-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-5-ethyl-5-phenylimidazolidine-2,4-dione
SMILESCC[C@@]1(c2ccccc2)NC(=O)N(/N=C\c2cc(C)n(C[C@@H]3CCCO3)c2C)C1=O
InChIInChI=1S/C23H28N4O3/c1-4-23(19-9-6-5-7-10-19)21(28)27(22(29)25-23)24-14-18-13-16(2)26(17(18)3)15-20-11-8-12-30-20/h5-7,9-10,13-14,20H,4,8,11-12,15H2,1-3H3,(H,25,29)/b24-14-/t20-,23-/m0/s1
InChIKeyAMSQVWLJERIALY-LNXLVQHFSA-N
XLogP3.48
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (5S)-3-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-5-ethyl-5-phenylimidazolidine-2,4-dione with MolForge

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Related Compounds

(5R)-3-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 9297373
(5R)-3-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 2574250
(Z)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 9014422
(5R)-5-ethyl-5-phenyl-3-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]imidazolidine-2,4-dione
CID 9296728
(5S)-3-[(Z)-(4-chlorophenyl)methylideneamino]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 9296437
(5R)-3-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 9296822
N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]pyridin-2-amine
CID 9121737
(5R)-5-ethyl-5-phenyl-3-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]imidazolidine-2,4-dione
CID 9297456
(5R)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 135800304
(5R)-3-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 9297167
(5R)-3-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 9296516
(5R)-3-[(Z)-[4-(difluoromethoxy)-3,5-dimethylphenyl]methylideneamino]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 9297488

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-5-ethyl-5-phenylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-5-ethyl-5-phenylimidazolidine-2,4-dione (CID 9297366) is (5S)-3-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-5-ethyl-5-phenylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-5-ethyl-5-phenylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-5-ethyl-5-phenylimidazolidine-2,4-dione is CC[C@@]1(c2ccccc2)NC(=O)N(/N=C\c2cc(C)n(C[C@@H]3CCCO3)c2C)C1=O.
What is the InChIKey of (5S)-3-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-5-ethyl-5-phenylimidazolidine-2,4-dione?
The InChIKey is AMSQVWLJERIALY-LNXLVQHFSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-4-23(19-9-6-5-7-10-19)21(28)27(22(29)25-23)24-14-18-13-16(2)26(17(18)3)15-20-11-8-12-30-20/h5-7,9-10,13-14,20H,4,8,11-12,15H2,1-3H3,(H,25,29)/b24-14-/t20-,23-/m0/s1.
What are the key properties of (5S)-3-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-5-ethyl-5-phenylimidazolidine-2,4-dione?
(5S)-3-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-5-ethyl-5-phenylimidazolidine-2,4-dione has a molecular weight of 408.50 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-5-ethyl-5-phenylimidazolidine-2,4-dione is sourced from PubChem (CID 9297366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).