[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2R,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate

C21H25ClN4O6 — CID 2480804

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2R,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C21H25ClN4O6/c1-5-11(2)16(24-18(28)12-6-8-13(22)9-7-12)20(30)32-10-14(27)15-17(23)25(3)21(31)26(4)19(15)29/h6-9,11,16H,5,10,23H2,1-4H3,(H,24,28)/t11-,16-/m1/s1
InChIKeyXJEWOACYUXCPOW-BDJLRTHQSA-N
MW464.91 g/mol
LogP0.89
Rot. Bonds8

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2R,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2R,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate (PubChem CID 2480804) has the molecular formula C21H25ClN4O6 and a molecular weight of 464.91 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2R,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2R,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
PubChem CID2480804
Molecular FormulaC21H25ClN4O6
Molecular Weight464.91 g/mol
Exact Mass464.15
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2R,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C21H25ClN4O6/c1-5-11(2)16(24-18(28)12-6-8-13(22)9-7-12)20(30)32-10-14(27)15-17(23)25(3)21(31)26(4)19(15)29/h6-9,11,16H,5,10,23H2,1-4H3,(H,24,28)/t11-,16-/m1/s1
InChIKeyXJEWOACYUXCPOW-BDJLRTHQSA-N
XLogP0.89
TPSA142.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-chlorobenzoate
CID 2360817
(2-amino-2-oxoethyl) (2R,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 2455107
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2477583
6-amino-5-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 4814732
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 78765173
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 2363260
[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 31119569
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-chlorobenzoate
CID 7797347
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 55321792
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55927402
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 42885396

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2R,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2R,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate (CID 2480804) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2R,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2R,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2R,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate is CC[C@@H](C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2R,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The InChIKey is XJEWOACYUXCPOW-BDJLRTHQSA-N. The full InChI is InChI=1S/C21H25ClN4O6/c1-5-11(2)16(24-18(28)12-6-8-13(22)9-7-12)20(30)32-10-14(27)15-17(23)25(3)21(31)26(4)19(15)29/h6-9,11,16H,5,10,23H2,1-4H3,(H,24,28)/t11-,16-/m1/s1.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2R,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2R,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate has a molecular weight of 464.91 g/mol, XLogP of 0.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2R,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate is sourced from PubChem (CID 2480804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).