methyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]acetyl]piperidine-4-carboxylate

C21H35N5O5 — CID 42028835

IUPACmethyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]acetyl]piperidine-4-carboxylate
SMILESCCCCN(CC(=O)N1CCC(C(=O)OC)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H35N5O5/c1-5-6-9-25(13-16(27)24-10-7-15(8-11-24)20(29)31-4)17-18(22)26(12-14(2)3)21(30)23-19(17)28/h14-15H,5-13,22H2,1-4H3,(H,23,28,30)
InChIKeyDXTVDOSQNDGDSE-UHFFFAOYSA-N
MW437.54 g/mol
LogP0.79
Rot. Bonds9

About methyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]acetyl]piperidine-4-carboxylate

methyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]acetyl]piperidine-4-carboxylate (PubChem CID 42028835) has the molecular formula C21H35N5O5 and a molecular weight of 437.54 g/mol. Its IUPAC name is methyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]acetyl]piperidine-4-carboxylate
PubChem CID42028835
Molecular FormulaC21H35N5O5
Molecular Weight437.54 g/mol
Exact Mass437.26
IUPAC Namemethyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]acetyl]piperidine-4-carboxylate
SMILESCCCCN(CC(=O)N1CCC(C(=O)OC)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H35N5O5/c1-5-6-9-25(13-16(27)24-10-7-15(8-11-24)20(29)31-4)17-18(22)26(12-14(2)3)21(30)23-19(17)28/h14-15H,5-13,22H2,1-4H3,(H,23,28,30)
InChIKeyDXTVDOSQNDGDSE-UHFFFAOYSA-N
XLogP0.79
TPSA130.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]acetyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]acetyl]piperidine-4-carboxylate (CID 42028835) is methyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]acetyl]piperidine-4-carboxylate is CCCCN(CC(=O)N1CCC(C(=O)OC)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of methyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]acetyl]piperidine-4-carboxylate?
The InChIKey is DXTVDOSQNDGDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O5/c1-5-6-9-25(13-16(27)24-10-7-15(8-11-24)20(29)31-4)17-18(22)26(12-14(2)3)21(30)23-19(17)28/h14-15H,5-13,22H2,1-4H3,(H,23,28,30).
What are the key properties of methyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]acetyl]piperidine-4-carboxylate?
methyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]acetyl]piperidine-4-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 0.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 42028835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).