ethyl 2-[[2-[[2-[bis(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-(2-ethoxy-2-oxoethyl)amino]acetate

C25H41N3O12 — CID 59714900

IUPACethyl 2-[[2-[[2-[bis(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-(2-ethoxy-2-oxoethyl)amino]acetate
SMILESCCOC(=O)CN(CC(=O)OCC)C(=O)CN(CC(=O)N(CC(=O)OCC)CC(=O)OCC)C(=O)OC(C)(C)C
InChIInChI=1S/C25H41N3O12/c1-8-36-20(31)14-26(15-21(32)37-9-2)18(29)12-28(24(35)40-25(5,6)7)13-19(30)27(16-22(33)38-10-3)17-23(34)39-11-4/h8-17H2,1-7H3
InChIKeyAIKQYLQFRSSGCQ-UHFFFAOYSA-N
MW575.61 g/mol
LogP0.13
Rot. Bonds16

About ethyl 2-[[2-[[2-[bis(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-(2-ethoxy-2-oxoethyl)amino]acetate

ethyl 2-[[2-[[2-[bis(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-(2-ethoxy-2-oxoethyl)amino]acetate (PubChem CID 59714900) has the molecular formula C25H41N3O12 and a molecular weight of 575.61 g/mol. Its IUPAC name is ethyl 2-[[2-[[2-[bis(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-(2-ethoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[[2-[bis(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-(2-ethoxy-2-oxoethyl)amino]acetate
PubChem CID59714900
Molecular FormulaC25H41N3O12
Molecular Weight575.61 g/mol
Exact Mass575.27
IUPAC Nameethyl 2-[[2-[[2-[bis(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-(2-ethoxy-2-oxoethyl)amino]acetate
SMILESCCOC(=O)CN(CC(=O)OCC)C(=O)CN(CC(=O)N(CC(=O)OCC)CC(=O)OCC)C(=O)OC(C)(C)C
InChIInChI=1S/C25H41N3O12/c1-8-36-20(31)14-26(15-21(32)37-9-2)18(29)12-28(24(35)40-25(5,6)7)13-19(30)27(16-22(33)38-10-3)17-23(34)39-11-4/h8-17H2,1-7H3
InChIKeyAIKQYLQFRSSGCQ-UHFFFAOYSA-N
XLogP0.13
TPSA175.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.61
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[2-[bis(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-(2-ethoxy-2-oxoethyl)amino]acetate?
The IUPAC name of ethyl 2-[[2-[[2-[bis(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-(2-ethoxy-2-oxoethyl)amino]acetate (CID 59714900) is ethyl 2-[[2-[[2-[bis(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-(2-ethoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[[2-[bis(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-(2-ethoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for ethyl 2-[[2-[[2-[bis(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-(2-ethoxy-2-oxoethyl)amino]acetate is CCOC(=O)CN(CC(=O)OCC)C(=O)CN(CC(=O)N(CC(=O)OCC)CC(=O)OCC)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[[2-[[2-[bis(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-(2-ethoxy-2-oxoethyl)amino]acetate?
The InChIKey is AIKQYLQFRSSGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O12/c1-8-36-20(31)14-26(15-21(32)37-9-2)18(29)12-28(24(35)40-25(5,6)7)13-19(30)27(16-22(33)38-10-3)17-23(34)39-11-4/h8-17H2,1-7H3.
What are the key properties of ethyl 2-[[2-[[2-[bis(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-(2-ethoxy-2-oxoethyl)amino]acetate?
ethyl 2-[[2-[[2-[bis(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-(2-ethoxy-2-oxoethyl)amino]acetate has a molecular weight of 575.61 g/mol, XLogP of 0.13, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[2-[bis(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-(2-ethoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 59714900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).