methyl 2-[[1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate

C18H26N4O7S — CID 74686771

IUPACmethyl 2-[[1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
SMILESCOCC(=O)N1CCN(S(C)(=O)=O)CC1C(=O)NC(Cc1cccnc1)C(=O)OC
InChIInChI=1S/C18H26N4O7S/c1-28-12-16(23)22-8-7-21(30(3,26)27)11-15(22)17(24)20-14(18(25)29-2)9-13-5-4-6-19-10-13/h4-6,10,14-15H,7-9,11-12H2,1-3H3,(H,20,24)
InChIKeyVXBZOWBJHBJYSO-UHFFFAOYSA-N
MW442.49 g/mol
LogP-1.60
Rot. Bonds8

About methyl 2-[[1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate

methyl 2-[[1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate (PubChem CID 74686771) has the molecular formula C18H26N4O7S and a molecular weight of 442.49 g/mol. Its IUPAC name is methyl 2-[[1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
PubChem CID74686771
Molecular FormulaC18H26N4O7S
Molecular Weight442.49 g/mol
Exact Mass442.15
IUPAC Namemethyl 2-[[1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
SMILESCOCC(=O)N1CCN(S(C)(=O)=O)CC1C(=O)NC(Cc1cccnc1)C(=O)OC
InChIInChI=1S/C18H26N4O7S/c1-28-12-16(23)22-8-7-21(30(3,26)27)11-15(22)17(24)20-14(18(25)29-2)9-13-5-4-6-19-10-13/h4-6,10,14-15H,7-9,11-12H2,1-3H3,(H,20,24)
InChIKeyVXBZOWBJHBJYSO-UHFFFAOYSA-N
XLogP-1.60
TPSA135.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 5-1.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate?
The IUPAC name of methyl 2-[[1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate (CID 74686771) is methyl 2-[[1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate.
What is the SMILES notation for methyl 2-[[1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate?
The canonical SMILES for methyl 2-[[1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate is COCC(=O)N1CCN(S(C)(=O)=O)CC1C(=O)NC(Cc1cccnc1)C(=O)OC.
What is the InChIKey of methyl 2-[[1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate?
The InChIKey is VXBZOWBJHBJYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O7S/c1-28-12-16(23)22-8-7-21(30(3,26)27)11-15(22)17(24)20-14(18(25)29-2)9-13-5-4-6-19-10-13/h4-6,10,14-15H,7-9,11-12H2,1-3H3,(H,20,24).
What are the key properties of methyl 2-[[1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate?
methyl 2-[[1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate has a molecular weight of 442.49 g/mol, XLogP of -1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 74686771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).