ethyl 2-[[benzyl-[2-[benzyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]ethyl]carbamoyl]amino]acetate

C26H34N4O6 — CID 44533097

IUPACethyl 2-[[benzyl-[2-[benzyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]ethyl]carbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(CCN(Cc1ccccc1)C(=O)NCC(=O)OCC)Cc1ccccc1
InChIInChI=1S/C26H34N4O6/c1-3-35-23(31)17-27-25(33)29(19-21-11-7-5-8-12-21)15-16-30(20-22-13-9-6-10-14-22)26(34)28-18-24(32)36-4-2/h5-14H,3-4,15-20H2,1-2H3,(H,27,33)(H,28,34)
InChIKeyRVJAXJFXDJTZOW-UHFFFAOYSA-N
MW498.58 g/mol
LogP2.54
Rot. Bonds13

About ethyl 2-[[benzyl-[2-[benzyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]ethyl]carbamoyl]amino]acetate

ethyl 2-[[benzyl-[2-[benzyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]ethyl]carbamoyl]amino]acetate (PubChem CID 44533097) has the molecular formula C26H34N4O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is ethyl 2-[[benzyl-[2-[benzyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]ethyl]carbamoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[benzyl-[2-[benzyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]ethyl]carbamoyl]amino]acetate
PubChem CID44533097
Molecular FormulaC26H34N4O6
Molecular Weight498.58 g/mol
Exact Mass498.25
IUPAC Nameethyl 2-[[benzyl-[2-[benzyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]ethyl]carbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(CCN(Cc1ccccc1)C(=O)NCC(=O)OCC)Cc1ccccc1
InChIInChI=1S/C26H34N4O6/c1-3-35-23(31)17-27-25(33)29(19-21-11-7-5-8-12-21)15-16-30(20-22-13-9-6-10-14-22)26(34)28-18-24(32)36-4-2/h5-14H,3-4,15-20H2,1-2H3,(H,27,33)(H,28,34)
InChIKeyRVJAXJFXDJTZOW-UHFFFAOYSA-N
XLogP2.54
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[benzyl-[2-[benzyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]ethyl]carbamoyl]amino]acetate?
The IUPAC name of ethyl 2-[[benzyl-[2-[benzyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]ethyl]carbamoyl]amino]acetate (CID 44533097) is ethyl 2-[[benzyl-[2-[benzyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]ethyl]carbamoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[benzyl-[2-[benzyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]ethyl]carbamoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[benzyl-[2-[benzyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]ethyl]carbamoyl]amino]acetate is CCOC(=O)CNC(=O)N(CCN(Cc1ccccc1)C(=O)NCC(=O)OCC)Cc1ccccc1.
What is the InChIKey of ethyl 2-[[benzyl-[2-[benzyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]ethyl]carbamoyl]amino]acetate?
The InChIKey is RVJAXJFXDJTZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O6/c1-3-35-23(31)17-27-25(33)29(19-21-11-7-5-8-12-21)15-16-30(20-22-13-9-6-10-14-22)26(34)28-18-24(32)36-4-2/h5-14H,3-4,15-20H2,1-2H3,(H,27,33)(H,28,34).
What are the key properties of ethyl 2-[[benzyl-[2-[benzyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]ethyl]carbamoyl]amino]acetate?
ethyl 2-[[benzyl-[2-[benzyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]ethyl]carbamoyl]amino]acetate has a molecular weight of 498.58 g/mol, XLogP of 2.54, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[benzyl-[2-[benzyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]ethyl]carbamoyl]amino]acetate is sourced from PubChem (CID 44533097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).