(2R)-3-cyclohexyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoic acid

C23H35N3O7 — CID 100945780

IUPAC(2R)-3-cyclohexyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoic acid
SMILESCc1cn(CC(=O)N(CCC(=O)OC(C)(C)C)[C@H](CC2CCCCC2)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C23H35N3O7/c1-15-13-25(22(32)24-20(15)29)14-18(27)26(11-10-19(28)33-23(2,3)4)17(21(30)31)12-16-8-6-5-7-9-16/h13,16-17H,5-12,14H2,1-4H3,(H,30,31)(H,24,29,32)/t17-/m1/s1
InChIKeyUHKQIJPHBHCJFZ-QGZVFWFLSA-N
MW465.55 g/mol
LogP1.83
Rot. Bonds9

About (2R)-3-cyclohexyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoic acid

(2R)-3-cyclohexyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoic acid (PubChem CID 100945780) has the molecular formula C23H35N3O7 and a molecular weight of 465.55 g/mol. Its IUPAC name is (2R)-3-cyclohexyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-cyclohexyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoic acid
PubChem CID100945780
Molecular FormulaC23H35N3O7
Molecular Weight465.55 g/mol
Exact Mass465.25
IUPAC Name(2R)-3-cyclohexyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoic acid
SMILESCc1cn(CC(=O)N(CCC(=O)OC(C)(C)C)[C@H](CC2CCCCC2)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C23H35N3O7/c1-15-13-25(22(32)24-20(15)29)14-18(27)26(11-10-19(28)33-23(2,3)4)17(21(30)31)12-16-8-6-5-7-9-16/h13,16-17H,5-12,14H2,1-4H3,(H,30,31)(H,24,29,32)/t17-/m1/s1
InChIKeyUHKQIJPHBHCJFZ-QGZVFWFLSA-N
XLogP1.83
TPSA138.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-3-cyclohexyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclohexyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoic acid?
The IUPAC name of (2R)-3-cyclohexyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoic acid (CID 100945780) is (2R)-3-cyclohexyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-cyclohexyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-cyclohexyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoic acid is Cc1cn(CC(=O)N(CCC(=O)OC(C)(C)C)[C@H](CC2CCCCC2)C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of (2R)-3-cyclohexyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoic acid?
The InChIKey is UHKQIJPHBHCJFZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H35N3O7/c1-15-13-25(22(32)24-20(15)29)14-18(27)26(11-10-19(28)33-23(2,3)4)17(21(30)31)12-16-8-6-5-7-9-16/h13,16-17H,5-12,14H2,1-4H3,(H,30,31)(H,24,29,32)/t17-/m1/s1.
What are the key properties of (2R)-3-cyclohexyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoic acid?
(2R)-3-cyclohexyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoic acid has a molecular weight of 465.55 g/mol, XLogP of 1.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclohexyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoic acid is sourced from PubChem (CID 100945780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).