(4S,5R)-1-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one

C21H23N3O5 — CID 15101899

IUPAC(4S,5R)-1-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
SMILESC[C@@H](C(=O)N1C(=O)N(C)[C@@H](C)[C@H]1c1ccccc1)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H23N3O5/c1-13(19(25)16-9-11-17(12-10-16)24(28)29)20(26)23-18(14(2)22(3)21(23)27)15-7-5-4-6-8-15/h4-14,18-19,25H,1-3H3/t13-,14+,18+,19-/m1/s1
InChIKeyKODCUPOPTWFPLY-SPLQCWDRSA-N
MW397.43 g/mol
LogP3.29
Rot. Bonds5

About (4S,5R)-1-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one

(4S,5R)-1-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one (PubChem CID 15101899) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is (4S,5R)-1-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-1-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
PubChem CID15101899
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name(4S,5R)-1-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
SMILESC[C@@H](C(=O)N1C(=O)N(C)[C@@H](C)[C@H]1c1ccccc1)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H23N3O5/c1-13(19(25)16-9-11-17(12-10-16)24(28)29)20(26)23-18(14(2)22(3)21(23)27)15-7-5-4-6-8-15/h4-14,18-19,25H,1-3H3/t13-,14+,18+,19-/m1/s1
InChIKeyKODCUPOPTWFPLY-SPLQCWDRSA-N
XLogP3.29
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[(2R)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide
CID 56665195
(2R,3S)-2-amino-N-cyclohexyl-3-hydroxy-3-(4-nitrophenyl)propanamide
CID 44200813
(2R,3S)-2-amino-N-(4-fluorobenzyl)-3-hydroxy-3-(4-nitrophenyl)propanamide
CID 44200815
(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)-N-phenethylpropanamide
CID 44200924
(2R,3S)-2-amino-3-hydroxy-N-((S)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl)-3-(4-nitrophenyl)propanamide
CID 44592735
(2R,3S)-2-amino-N-benzyl-3-hydroxy-3-(4-nitrophenyl)propanamide
CID 44200814
(2R,3S)-2-amino-3-hydroxy-N-((S)-1-hydroxy-3-phenylpropan-2-yl)-3-(4-nitrophenyl)propanamide
CID 44592664
(2R)-2-amino-N-[(2S)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-phenylpropanamide
CID 56658263
(2S)-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 56661759
(2S,3R)-2-amino-3-hydroxy-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methyl-3-(4-nitrophenyl)propanamide
CID 102360412
1-Benzyl-3-[hydroxy-(4-nitrophenyl)methyl]piperidin-2-one
CID 76323329
5-[Hydroxy(4-nitrophenyl)methyl]-2,4-imidazolidinedione
CID 24975145

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
The IUPAC name of (4S,5R)-1-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one (CID 15101899) is (4S,5R)-1-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one.
What is the SMILES notation for (4S,5R)-1-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
The canonical SMILES for (4S,5R)-1-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one is C[C@@H](C(=O)N1C(=O)N(C)[C@@H](C)[C@H]1c1ccccc1)[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4S,5R)-1-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
The InChIKey is KODCUPOPTWFPLY-SPLQCWDRSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-13(19(25)16-9-11-17(12-10-16)24(28)29)20(26)23-18(14(2)22(3)21(23)27)15-7-5-4-6-8-15/h4-14,18-19,25H,1-3H3/t13-,14+,18+,19-/m1/s1.
What are the key properties of (4S,5R)-1-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
(4S,5R)-1-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one has a molecular weight of 397.43 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one is sourced from PubChem (CID 15101899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).