1-[2-(ethoxycarbonylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid

C19H28N4O7 — CID 101061582

IUPAC1-[2-(ethoxycarbonylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCCOC(=O)NCCN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)C1(C(=O)O)CCCCC1
InChIInChI=1S/C19H28N4O7/c1-3-30-18(29)20-9-10-23(19(16(26)27)7-5-4-6-8-19)14(24)12-22-11-13(2)15(25)21-17(22)28/h11H,3-10,12H2,1-2H3,(H,20,29)(H,26,27)(H,21,25,28)
InChIKeyAVNPAUBIQYDKDS-UHFFFAOYSA-N
MW424.45 g/mol
LogP0.21
Rot. Bonds8

About 1-[2-(ethoxycarbonylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid

1-[2-(ethoxycarbonylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 101061582) has the molecular formula C19H28N4O7 and a molecular weight of 424.45 g/mol. Its IUPAC name is 1-[2-(ethoxycarbonylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(ethoxycarbonylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID101061582
Molecular FormulaC19H28N4O7
Molecular Weight424.45 g/mol
Exact Mass424.20
IUPAC Name1-[2-(ethoxycarbonylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCCOC(=O)NCCN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)C1(C(=O)O)CCCCC1
InChIInChI=1S/C19H28N4O7/c1-3-30-18(29)20-9-10-23(19(16(26)27)7-5-4-6-8-19)14(24)12-22-11-13(2)15(25)21-17(22)28/h11H,3-10,12H2,1-2H3,(H,20,29)(H,26,27)(H,21,25,28)
InChIKeyAVNPAUBIQYDKDS-UHFFFAOYSA-N
XLogP0.21
TPSA150.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethoxycarbonylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-(ethoxycarbonylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid (CID 101061582) is 1-[2-(ethoxycarbonylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(ethoxycarbonylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-(ethoxycarbonylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid is CCOC(=O)NCCN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[2-(ethoxycarbonylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is AVNPAUBIQYDKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O7/c1-3-30-18(29)20-9-10-23(19(16(26)27)7-5-4-6-8-19)14(24)12-22-11-13(2)15(25)21-17(22)28/h11H,3-10,12H2,1-2H3,(H,20,29)(H,26,27)(H,21,25,28).
What are the key properties of 1-[2-(ethoxycarbonylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
1-[2-(ethoxycarbonylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 424.45 g/mol, XLogP of 0.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethoxycarbonylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 101061582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).