(5S)-1-[(2R,3S)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoyl]-3-phenyl-5-propan-2-ylimidazolidine-2,4-dione

C29H31N3O4 — CID 102306783

IUPAC(5S)-1-[(2R,3S)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoyl]-3-phenyl-5-propan-2-ylimidazolidine-2,4-dione
SMILESCOc1ccc(N[C@H](c2ccccc2)[C@@H](C)C(=O)N2C(=O)N(c3ccccc3)C(=O)[C@@H]2C(C)C)cc1
InChIInChI=1S/C29H31N3O4/c1-19(2)26-28(34)31(23-13-9-6-10-14-23)29(35)32(26)27(33)20(3)25(21-11-7-5-8-12-21)30-22-15-17-24(36-4)18-16-22/h5-20,25-26,30H,1-4H3/t20-,25+,26+/m1/s1
InChIKeyLOXUEWYEPBAWQX-BQQUOAEZSA-N
MW485.58 g/mol
LogP5.50
Rot. Bonds8

About (5S)-1-[(2R,3S)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoyl]-3-phenyl-5-propan-2-ylimidazolidine-2,4-dione

(5S)-1-[(2R,3S)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoyl]-3-phenyl-5-propan-2-ylimidazolidine-2,4-dione (PubChem CID 102306783) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is (5S)-1-[(2R,3S)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoyl]-3-phenyl-5-propan-2-ylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-1-[(2R,3S)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoyl]-3-phenyl-5-propan-2-ylimidazolidine-2,4-dione
PubChem CID102306783
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name(5S)-1-[(2R,3S)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoyl]-3-phenyl-5-propan-2-ylimidazolidine-2,4-dione
SMILESCOc1ccc(N[C@H](c2ccccc2)[C@@H](C)C(=O)N2C(=O)N(c3ccccc3)C(=O)[C@@H]2C(C)C)cc1
InChIInChI=1S/C29H31N3O4/c1-19(2)26-28(34)31(23-13-9-6-10-14-23)29(35)32(26)27(33)20(3)25(21-11-7-5-8-12-21)30-22-15-17-24(36-4)18-16-22/h5-20,25-26,30H,1-4H3/t20-,25+,26+/m1/s1
InChIKeyLOXUEWYEPBAWQX-BQQUOAEZSA-N
XLogP5.50
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098
(5S)-3-phenyl-1-propanoyl-5-propan-2-ylimidazolidine-2,4-dione
CID 102306788
(2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-3-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 101201395
(5S)-3-phenyl-1-(3-phenylpropanoyl)-5-propan-2-ylimidazolidine-2,4-dione
CID 102382980
methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 102470524
(1R,2R)-2-(4-methoxyanilino)-1,2-diphenylethanol
CID 102584488
(1R,2S,3S)-3-(4-methoxyanilino)-2-methyl-1,3-diphenylpropan-1-ol
CID 101373003
ethyl (2R,3R)-2-methoxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 101189863
methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate
CID 11780569
(1S,2R)-1-N-(4-methoxyphenyl)-1-phenylbutane-1,2-diamine
CID 101421459
2-[(4S)-2,5-dioxo-1-phenyl-3-prop-2-enylimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 7268939
N-(4-ethoxyphenyl)-2-[(4R)-1-(4-methoxyphenyl)-2,5-dioxo-3-propan-2-ylimidazolidin-4-yl]acetamide
CID 92666410

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(2R,3S)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoyl]-3-phenyl-5-propan-2-ylimidazolidine-2,4-dione?
The IUPAC name of (5S)-1-[(2R,3S)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoyl]-3-phenyl-5-propan-2-ylimidazolidine-2,4-dione (CID 102306783) is (5S)-1-[(2R,3S)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoyl]-3-phenyl-5-propan-2-ylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-1-[(2R,3S)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoyl]-3-phenyl-5-propan-2-ylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-1-[(2R,3S)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoyl]-3-phenyl-5-propan-2-ylimidazolidine-2,4-dione is COc1ccc(N[C@H](c2ccccc2)[C@@H](C)C(=O)N2C(=O)N(c3ccccc3)C(=O)[C@@H]2C(C)C)cc1.
What is the InChIKey of (5S)-1-[(2R,3S)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoyl]-3-phenyl-5-propan-2-ylimidazolidine-2,4-dione?
The InChIKey is LOXUEWYEPBAWQX-BQQUOAEZSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-19(2)26-28(34)31(23-13-9-6-10-14-23)29(35)32(26)27(33)20(3)25(21-11-7-5-8-12-21)30-22-15-17-24(36-4)18-16-22/h5-20,25-26,30H,1-4H3/t20-,25+,26+/m1/s1.
What are the key properties of (5S)-1-[(2R,3S)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoyl]-3-phenyl-5-propan-2-ylimidazolidine-2,4-dione?
(5S)-1-[(2R,3S)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoyl]-3-phenyl-5-propan-2-ylimidazolidine-2,4-dione has a molecular weight of 485.58 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(2R,3S)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoyl]-3-phenyl-5-propan-2-ylimidazolidine-2,4-dione is sourced from PubChem (CID 102306783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).