methyl 2-[[1-(5-aminopentoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate

C23H39N5O8 — CID 21105993

IUPACmethyl 2-[[1-(5-aminopentoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
SMILESCOC(=O)CN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)C(CNC(=O)OC(C)(C)C)COCCCCCN
InChIInChI=1S/C23H39N5O8/c1-16-12-27(21(32)26-20(16)31)13-18(29)28(14-19(30)34-5)17(15-35-10-8-6-7-9-24)11-25-22(33)36-23(2,3)4/h12,17H,6-11,13-15,24H2,1-5H3,(H,25,33)(H,26,31,32)
InChIKeyYZOQHSKJQFIQSG-UHFFFAOYSA-N
MW513.59 g/mol
LogP-0.11
Rot. Bonds14

About methyl 2-[[1-(5-aminopentoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate

methyl 2-[[1-(5-aminopentoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate (PubChem CID 21105993) has the molecular formula C23H39N5O8 and a molecular weight of 513.59 g/mol. Its IUPAC name is methyl 2-[[1-(5-aminopentoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-(5-aminopentoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
PubChem CID21105993
Molecular FormulaC23H39N5O8
Molecular Weight513.59 g/mol
Exact Mass513.28
IUPAC Namemethyl 2-[[1-(5-aminopentoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
SMILESCOC(=O)CN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)C(CNC(=O)OC(C)(C)C)COCCCCCN
InChIInChI=1S/C23H39N5O8/c1-16-12-27(21(32)26-20(16)31)13-18(29)28(14-19(30)34-5)17(15-35-10-8-6-7-9-24)11-25-22(33)36-23(2,3)4/h12,17H,6-11,13-15,24H2,1-5H3,(H,25,33)(H,26,31,32)
InChIKeyYZOQHSKJQFIQSG-UHFFFAOYSA-N
XLogP-0.11
TPSA175.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[[1-(5-aminopentoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(5-aminopentoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[1-(5-aminopentoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate (CID 21105993) is methyl 2-[[1-(5-aminopentoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[1-(5-aminopentoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[1-(5-aminopentoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate is COC(=O)CN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)C(CNC(=O)OC(C)(C)C)COCCCCCN.
What is the InChIKey of methyl 2-[[1-(5-aminopentoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate?
The InChIKey is YZOQHSKJQFIQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O8/c1-16-12-27(21(32)26-20(16)31)13-18(29)28(14-19(30)34-5)17(15-35-10-8-6-7-9-24)11-25-22(33)36-23(2,3)4/h12,17H,6-11,13-15,24H2,1-5H3,(H,25,33)(H,26,31,32).
What are the key properties of methyl 2-[[1-(5-aminopentoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate?
methyl 2-[[1-(5-aminopentoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate has a molecular weight of 513.59 g/mol, XLogP of -0.11, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(5-aminopentoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate is sourced from PubChem (CID 21105993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).