(4R,5S)-1-[(2S)-butan-2-yl]-4-methyl-2,6-dioxo-N,3-diphenyl-1,3-diazinane-5-carboxamide

C22H25N3O3 — CID 101146560

IUPAC(4R,5S)-1-[(2S)-butan-2-yl]-4-methyl-2,6-dioxo-N,3-diphenyl-1,3-diazinane-5-carboxamide
SMILESCC[C@H](C)N1C(=O)[C@H](C(=O)Nc2ccccc2)[C@@H](C)N(c2ccccc2)C1=O
InChIInChI=1S/C22H25N3O3/c1-4-15(2)24-21(27)19(20(26)23-17-11-7-5-8-12-17)16(3)25(22(24)28)18-13-9-6-10-14-18/h5-16,19H,4H2,1-3H3,(H,23,26)/t15-,16+,19-/m0/s1
InChIKeyZTAKEWGCWNHYJV-FCEWJHQRSA-N
MW379.46 g/mol
LogP3.90
Rot. Bonds5

About (4R,5S)-1-[(2S)-butan-2-yl]-4-methyl-2,6-dioxo-N,3-diphenyl-1,3-diazinane-5-carboxamide

(4R,5S)-1-[(2S)-butan-2-yl]-4-methyl-2,6-dioxo-N,3-diphenyl-1,3-diazinane-5-carboxamide (PubChem CID 101146560) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (4R,5S)-1-[(2S)-butan-2-yl]-4-methyl-2,6-dioxo-N,3-diphenyl-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(4R,5S)-1-[(2S)-butan-2-yl]-4-methyl-2,6-dioxo-N,3-diphenyl-1,3-diazinane-5-carboxamide
PubChem CID101146560
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(4R,5S)-1-[(2S)-butan-2-yl]-4-methyl-2,6-dioxo-N,3-diphenyl-1,3-diazinane-5-carboxamide
SMILESCC[C@H](C)N1C(=O)[C@H](C(=O)Nc2ccccc2)[C@@H](C)N(c2ccccc2)C1=O
InChIInChI=1S/C22H25N3O3/c1-4-15(2)24-21(27)19(20(26)23-17-11-7-5-8-12-17)16(3)25(22(24)28)18-13-9-6-10-14-18/h5-16,19H,4H2,1-3H3,(H,23,26)/t15-,16+,19-/m0/s1
InChIKeyZTAKEWGCWNHYJV-FCEWJHQRSA-N
XLogP3.90
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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1-[(4S)-5,5-dimethyl-1-(3-methylbutyl)-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea
CID 1400769
1-(4-hydroxy-5,5-dimethyl-2-oxo-3-phenylimidazolidin-1-yl)-3-phenylurea
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2-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-N-phenylacetamide
CID 41200746
2-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)-N-phenylacetamide
CID 17409210
5-oxo-1-phenyl-N-(4-propan-2-ylphenyl)pyrrolidine-2-carboxamide
CID 110419398
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CID 94811972
(3R,4S)-2-(2-methylpropyl)-1-oxo-N-phenyl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938404
(2S)-2-[(4S)-4-[hydroxy(phenylcarbamoyl)amino]-5,5-dimethyl-2-oxo-3-phenylimidazolidin-1-yl]propanoate
CID 7308462
(5S)-3-phenyl-1-propanoyl-5-propan-2-ylimidazolidine-2,4-dione
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2-[3-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 46809674

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-[(2S)-butan-2-yl]-4-methyl-2,6-dioxo-N,3-diphenyl-1,3-diazinane-5-carboxamide?
The IUPAC name of (4R,5S)-1-[(2S)-butan-2-yl]-4-methyl-2,6-dioxo-N,3-diphenyl-1,3-diazinane-5-carboxamide (CID 101146560) is (4R,5S)-1-[(2S)-butan-2-yl]-4-methyl-2,6-dioxo-N,3-diphenyl-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (4R,5S)-1-[(2S)-butan-2-yl]-4-methyl-2,6-dioxo-N,3-diphenyl-1,3-diazinane-5-carboxamide?
The canonical SMILES for (4R,5S)-1-[(2S)-butan-2-yl]-4-methyl-2,6-dioxo-N,3-diphenyl-1,3-diazinane-5-carboxamide is CC[C@H](C)N1C(=O)[C@H](C(=O)Nc2ccccc2)[C@@H](C)N(c2ccccc2)C1=O.
What is the InChIKey of (4R,5S)-1-[(2S)-butan-2-yl]-4-methyl-2,6-dioxo-N,3-diphenyl-1,3-diazinane-5-carboxamide?
The InChIKey is ZTAKEWGCWNHYJV-FCEWJHQRSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-4-15(2)24-21(27)19(20(26)23-17-11-7-5-8-12-17)16(3)25(22(24)28)18-13-9-6-10-14-18/h5-16,19H,4H2,1-3H3,(H,23,26)/t15-,16+,19-/m0/s1.
What are the key properties of (4R,5S)-1-[(2S)-butan-2-yl]-4-methyl-2,6-dioxo-N,3-diphenyl-1,3-diazinane-5-carboxamide?
(4R,5S)-1-[(2S)-butan-2-yl]-4-methyl-2,6-dioxo-N,3-diphenyl-1,3-diazinane-5-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-[(2S)-butan-2-yl]-4-methyl-2,6-dioxo-N,3-diphenyl-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 101146560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).