methyl 2-(methanesulfonamido)-3-[[2-[(3-oxo-3-piperazin-1-ylpropanoyl)amino]acetyl]amino]propanoate

C14H25N5O7S — CID 54058907

IUPACmethyl 2-(methanesulfonamido)-3-[[2-[(3-oxo-3-piperazin-1-ylpropanoyl)amino]acetyl]amino]propanoate
SMILESCOC(=O)C(CNC(=O)CNC(=O)CC(=O)N1CCNCC1)NS(C)(=O)=O
InChIInChI=1S/C14H25N5O7S/c1-26-14(23)10(18-27(2,24)25)8-16-12(21)9-17-11(20)7-13(22)19-5-3-15-4-6-19/h10,15,18H,3-9H2,1-2H3,(H,16,21)(H,17,20)
InChIKeyLYFZWHMYYDCIGK-UHFFFAOYSA-N
MW407.45 g/mol
LogP-3.87
Rot. Bonds9

About methyl 2-(methanesulfonamido)-3-[[2-[(3-oxo-3-piperazin-1-ylpropanoyl)amino]acetyl]amino]propanoate

methyl 2-(methanesulfonamido)-3-[[2-[(3-oxo-3-piperazin-1-ylpropanoyl)amino]acetyl]amino]propanoate (PubChem CID 54058907) has the molecular formula C14H25N5O7S and a molecular weight of 407.45 g/mol. Its IUPAC name is methyl 2-(methanesulfonamido)-3-[[2-[(3-oxo-3-piperazin-1-ylpropanoyl)amino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-(methanesulfonamido)-3-[[2-[(3-oxo-3-piperazin-1-ylpropanoyl)amino]acetyl]amino]propanoate
PubChem CID54058907
Molecular FormulaC14H25N5O7S
Molecular Weight407.45 g/mol
Exact Mass407.15
IUPAC Namemethyl 2-(methanesulfonamido)-3-[[2-[(3-oxo-3-piperazin-1-ylpropanoyl)amino]acetyl]amino]propanoate
SMILESCOC(=O)C(CNC(=O)CNC(=O)CC(=O)N1CCNCC1)NS(C)(=O)=O
InChIInChI=1S/C14H25N5O7S/c1-26-14(23)10(18-27(2,24)25)8-16-12(21)9-17-11(20)7-13(22)19-5-3-15-4-6-19/h10,15,18H,3-9H2,1-2H3,(H,16,21)(H,17,20)
InChIKeyLYFZWHMYYDCIGK-UHFFFAOYSA-N
XLogP-3.87
TPSA163.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 5-3.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 2-(methanesulfonamido)-3-[[2-[(3-oxo-3-piperazin-1-ylpropanoyl)amino]acetyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methanesulfonamido)-3-[[2-[(3-oxo-3-piperazin-1-ylpropanoyl)amino]acetyl]amino]propanoate?
The IUPAC name of methyl 2-(methanesulfonamido)-3-[[2-[(3-oxo-3-piperazin-1-ylpropanoyl)amino]acetyl]amino]propanoate (CID 54058907) is methyl 2-(methanesulfonamido)-3-[[2-[(3-oxo-3-piperazin-1-ylpropanoyl)amino]acetyl]amino]propanoate.
What is the SMILES notation for methyl 2-(methanesulfonamido)-3-[[2-[(3-oxo-3-piperazin-1-ylpropanoyl)amino]acetyl]amino]propanoate?
The canonical SMILES for methyl 2-(methanesulfonamido)-3-[[2-[(3-oxo-3-piperazin-1-ylpropanoyl)amino]acetyl]amino]propanoate is COC(=O)C(CNC(=O)CNC(=O)CC(=O)N1CCNCC1)NS(C)(=O)=O.
What is the InChIKey of methyl 2-(methanesulfonamido)-3-[[2-[(3-oxo-3-piperazin-1-ylpropanoyl)amino]acetyl]amino]propanoate?
The InChIKey is LYFZWHMYYDCIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O7S/c1-26-14(23)10(18-27(2,24)25)8-16-12(21)9-17-11(20)7-13(22)19-5-3-15-4-6-19/h10,15,18H,3-9H2,1-2H3,(H,16,21)(H,17,20).
What are the key properties of methyl 2-(methanesulfonamido)-3-[[2-[(3-oxo-3-piperazin-1-ylpropanoyl)amino]acetyl]amino]propanoate?
methyl 2-(methanesulfonamido)-3-[[2-[(3-oxo-3-piperazin-1-ylpropanoyl)amino]acetyl]amino]propanoate has a molecular weight of 407.45 g/mol, XLogP of -3.87, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methanesulfonamido)-3-[[2-[(3-oxo-3-piperazin-1-ylpropanoyl)amino]acetyl]amino]propanoate is sourced from PubChem (CID 54058907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).