methyl 4-[benzyl-[2-[benzyl-(4-methoxy-4-oxobutanoyl)amino]ethyl]amino]-4-oxobutanoate

C26H32N2O6 — CID 2835079

IUPACmethyl 4-[benzyl-[2-[benzyl-(4-methoxy-4-oxobutanoyl)amino]ethyl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(CCN(Cc1ccccc1)C(=O)CCC(=O)OC)Cc1ccccc1
InChIInChI=1S/C26H32N2O6/c1-33-25(31)15-13-23(29)27(19-21-9-5-3-6-10-21)17-18-28(20-22-11-7-4-8-12-22)24(30)14-16-26(32)34-2/h3-12H,13-20H2,1-2H3
InChIKeyJSFZAZDZIONDON-UHFFFAOYSA-N
MW468.55 g/mol
LogP2.95
Rot. Bonds13

About methyl 4-[benzyl-[2-[benzyl-(4-methoxy-4-oxobutanoyl)amino]ethyl]amino]-4-oxobutanoate

methyl 4-[benzyl-[2-[benzyl-(4-methoxy-4-oxobutanoyl)amino]ethyl]amino]-4-oxobutanoate (PubChem CID 2835079) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is methyl 4-[benzyl-[2-[benzyl-(4-methoxy-4-oxobutanoyl)amino]ethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[benzyl-[2-[benzyl-(4-methoxy-4-oxobutanoyl)amino]ethyl]amino]-4-oxobutanoate
PubChem CID2835079
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Namemethyl 4-[benzyl-[2-[benzyl-(4-methoxy-4-oxobutanoyl)amino]ethyl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(CCN(Cc1ccccc1)C(=O)CCC(=O)OC)Cc1ccccc1
InChIInChI=1S/C26H32N2O6/c1-33-25(31)15-13-23(29)27(19-21-9-5-3-6-10-21)17-18-28(20-22-11-7-4-8-12-22)24(30)14-16-26(32)34-2/h3-12H,13-20H2,1-2H3
InChIKeyJSFZAZDZIONDON-UHFFFAOYSA-N
XLogP2.95
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[benzyl-[2-[benzyl-(4-methoxy-4-oxobutanoyl)amino]ethyl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[benzyl-[2-[benzyl-(4-methoxy-4-oxobutanoyl)amino]ethyl]amino]-4-oxobutanoate (CID 2835079) is methyl 4-[benzyl-[2-[benzyl-(4-methoxy-4-oxobutanoyl)amino]ethyl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[benzyl-[2-[benzyl-(4-methoxy-4-oxobutanoyl)amino]ethyl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[benzyl-[2-[benzyl-(4-methoxy-4-oxobutanoyl)amino]ethyl]amino]-4-oxobutanoate is COC(=O)CCC(=O)N(CCN(Cc1ccccc1)C(=O)CCC(=O)OC)Cc1ccccc1.
What is the InChIKey of methyl 4-[benzyl-[2-[benzyl-(4-methoxy-4-oxobutanoyl)amino]ethyl]amino]-4-oxobutanoate?
The InChIKey is JSFZAZDZIONDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-33-25(31)15-13-23(29)27(19-21-9-5-3-6-10-21)17-18-28(20-22-11-7-4-8-12-22)24(30)14-16-26(32)34-2/h3-12H,13-20H2,1-2H3.
What are the key properties of methyl 4-[benzyl-[2-[benzyl-(4-methoxy-4-oxobutanoyl)amino]ethyl]amino]-4-oxobutanoate?
methyl 4-[benzyl-[2-[benzyl-(4-methoxy-4-oxobutanoyl)amino]ethyl]amino]-4-oxobutanoate has a molecular weight of 468.55 g/mol, XLogP of 2.95, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[benzyl-[2-[benzyl-(4-methoxy-4-oxobutanoyl)amino]ethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 2835079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).