methyl 2-[2-[bis[2-[(2-methoxy-2-oxoacetyl)amino]ethyl]amino]ethylamino]-2-oxoacetate

C15H24N4O9 — CID 20732801

IUPACmethyl 2-[2-[bis[2-[(2-methoxy-2-oxoacetyl)amino]ethyl]amino]ethylamino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCCN(CCNC(=O)C(=O)OC)CCNC(=O)C(=O)OC
InChIInChI=1S/C15H24N4O9/c1-26-13(23)10(20)16-4-7-19(8-5-17-11(21)14(24)27-2)9-6-18-12(22)15(25)28-3/h4-9H2,1-3H3,(H,16,20)(H,17,21)(H,18,22)
InChIKeyYCCLBIFFXSRTAI-UHFFFAOYSA-N
MW404.38 g/mol
LogP-3.84
Rot. Bonds9

About methyl 2-[2-[bis[2-[(2-methoxy-2-oxoacetyl)amino]ethyl]amino]ethylamino]-2-oxoacetate

methyl 2-[2-[bis[2-[(2-methoxy-2-oxoacetyl)amino]ethyl]amino]ethylamino]-2-oxoacetate (PubChem CID 20732801) has the molecular formula C15H24N4O9 and a molecular weight of 404.38 g/mol. Its IUPAC name is methyl 2-[2-[bis[2-[(2-methoxy-2-oxoacetyl)amino]ethyl]amino]ethylamino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2-[bis[2-[(2-methoxy-2-oxoacetyl)amino]ethyl]amino]ethylamino]-2-oxoacetate
PubChem CID20732801
Molecular FormulaC15H24N4O9
Molecular Weight404.38 g/mol
Exact Mass404.15
IUPAC Namemethyl 2-[2-[bis[2-[(2-methoxy-2-oxoacetyl)amino]ethyl]amino]ethylamino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCCN(CCNC(=O)C(=O)OC)CCNC(=O)C(=O)OC
InChIInChI=1S/C15H24N4O9/c1-26-13(23)10(20)16-4-7-19(8-5-17-11(21)14(24)27-2)9-6-18-12(22)15(25)28-3/h4-9H2,1-3H3,(H,16,20)(H,17,21)(H,18,22)
InChIKeyYCCLBIFFXSRTAI-UHFFFAOYSA-N
XLogP-3.84
TPSA169.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 5-3.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[bis[2-[(2-methoxy-2-oxoacetyl)amino]ethyl]amino]ethylamino]-2-oxoacetate?
The IUPAC name of methyl 2-[2-[bis[2-[(2-methoxy-2-oxoacetyl)amino]ethyl]amino]ethylamino]-2-oxoacetate (CID 20732801) is methyl 2-[2-[bis[2-[(2-methoxy-2-oxoacetyl)amino]ethyl]amino]ethylamino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2-[bis[2-[(2-methoxy-2-oxoacetyl)amino]ethyl]amino]ethylamino]-2-oxoacetate?
The canonical SMILES for methyl 2-[2-[bis[2-[(2-methoxy-2-oxoacetyl)amino]ethyl]amino]ethylamino]-2-oxoacetate is COC(=O)C(=O)NCCN(CCNC(=O)C(=O)OC)CCNC(=O)C(=O)OC.
What is the InChIKey of methyl 2-[2-[bis[2-[(2-methoxy-2-oxoacetyl)amino]ethyl]amino]ethylamino]-2-oxoacetate?
The InChIKey is YCCLBIFFXSRTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O9/c1-26-13(23)10(20)16-4-7-19(8-5-17-11(21)14(24)27-2)9-6-18-12(22)15(25)28-3/h4-9H2,1-3H3,(H,16,20)(H,17,21)(H,18,22).
What are the key properties of methyl 2-[2-[bis[2-[(2-methoxy-2-oxoacetyl)amino]ethyl]amino]ethylamino]-2-oxoacetate?
methyl 2-[2-[bis[2-[(2-methoxy-2-oxoacetyl)amino]ethyl]amino]ethylamino]-2-oxoacetate has a molecular weight of 404.38 g/mol, XLogP of -3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[bis[2-[(2-methoxy-2-oxoacetyl)amino]ethyl]amino]ethylamino]-2-oxoacetate is sourced from PubChem (CID 20732801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).