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

C21H32N4O7 — CID 70288578

IUPAC1-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1cn(CC(=O)N(CC(N)C(=O)OC(C)(C)C)C2(C(=O)O)CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C21H32N4O7/c1-13-10-24(19(31)23-16(13)27)12-15(26)25(11-14(22)17(28)32-20(2,3)4)21(18(29)30)8-6-5-7-9-21/h10,14H,5-9,11-12,22H2,1-4H3,(H,29,30)(H,23,27,31)
InChIKeyHOWIAKZLTIXAEH-UHFFFAOYSA-N
MW452.51 g/mol
LogP0.13
Rot. Bonds7

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

1-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 70288578) has the molecular formula C21H32N4O7 and a molecular weight of 452.51 g/mol. Its IUPAC name is 1-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID70288578
Molecular FormulaC21H32N4O7
Molecular Weight452.51 g/mol
Exact Mass452.23
IUPAC Name1-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1cn(CC(=O)N(CC(N)C(=O)OC(C)(C)C)C2(C(=O)O)CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C21H32N4O7/c1-13-10-24(19(31)23-16(13)27)12-15(26)25(11-14(22)17(28)32-20(2,3)4)21(18(29)30)8-6-5-7-9-21/h10,14H,5-9,11-12,22H2,1-4H3,(H,29,30)(H,23,27,31)
InChIKeyHOWIAKZLTIXAEH-UHFFFAOYSA-N
XLogP0.13
TPSA164.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid (CID 70288578) is 1-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid is Cc1cn(CC(=O)N(CC(N)C(=O)OC(C)(C)C)C2(C(=O)O)CCCCC2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is HOWIAKZLTIXAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O7/c1-13-10-24(19(31)23-16(13)27)12-15(26)25(11-14(22)17(28)32-20(2,3)4)21(18(29)30)8-6-5-7-9-21/h10,14H,5-9,11-12,22H2,1-4H3,(H,29,30)(H,23,27,31).
What are the key properties of 1-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
1-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 452.51 g/mol, XLogP of 0.13, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70288578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).