methyl 6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(2-methoxy-2-oxoethyl)-(2-methylperoxyethyl)amino]hexanoate

C21H41N3O10 — CID 21348390

IUPACmethyl 6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(2-methoxy-2-oxoethyl)-(2-methylperoxyethyl)amino]hexanoate
SMILESCOOCCN(CC(=O)OC)C(CCCCNC(=O)COCCOCCOCCN)C(=O)OC
InChIInChI=1S/C21H41N3O10/c1-28-20(26)16-24(9-11-34-30-3)18(21(27)29-2)6-4-5-8-23-19(25)17-33-15-14-32-13-12-31-10-7-22/h18H,4-17,22H2,1-3H3,(H,23,25)
InChIKeyOFKUVNPNCCTENA-UHFFFAOYSA-N
MW495.57 g/mol
LogP-1.12
Rot. Bonds23

About methyl 6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(2-methoxy-2-oxoethyl)-(2-methylperoxyethyl)amino]hexanoate

methyl 6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(2-methoxy-2-oxoethyl)-(2-methylperoxyethyl)amino]hexanoate (PubChem CID 21348390) has the molecular formula C21H41N3O10 and a molecular weight of 495.57 g/mol. Its IUPAC name is methyl 6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(2-methoxy-2-oxoethyl)-(2-methylperoxyethyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(2-methoxy-2-oxoethyl)-(2-methylperoxyethyl)amino]hexanoate
PubChem CID21348390
Molecular FormulaC21H41N3O10
Molecular Weight495.57 g/mol
Exact Mass495.28
IUPAC Namemethyl 6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(2-methoxy-2-oxoethyl)-(2-methylperoxyethyl)amino]hexanoate
SMILESCOOCCN(CC(=O)OC)C(CCCCNC(=O)COCCOCCOCCN)C(=O)OC
InChIInChI=1S/C21H41N3O10/c1-28-20(26)16-24(9-11-34-30-3)18(21(27)29-2)6-4-5-8-23-19(25)17-33-15-14-32-13-12-31-10-7-22/h18H,4-17,22H2,1-3H3,(H,23,25)
InChIKeyOFKUVNPNCCTENA-UHFFFAOYSA-N
XLogP-1.12
TPSA157.11 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze methyl 6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(2-methoxy-2-oxoethyl)-(2-methylperoxyethyl)amino]hexanoate with MolForge

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Related Compounds

6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(1,3-dimethoxy-1,3-dioxopropan-2-yl)amino]hexanoic acid
CID 87961234
2-(2-aminoethoxy)-N-[3-(2-methoxyethoxy)propyl]acetamide
CID 79473525
2-[2-(2-aminoethoxy)ethoxy]-N-hexylacetamide
CID 144607638
N-[(5S)-5-aminohexyl]-2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide
CID 172551422
2-(2-aminoethoxy)-N-butylacetamide
CID 62343440
methyl 6-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]hexanoate
CID 101341384
2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]-N-ethylacetamide
CID 123400101
2-(2-aminoethoxy)-N-(3-ethoxypropyl)acetamide
CID 79463091
5-[[2-(2-aminoethoxy)acetyl]amino]pentanoic acid
CID 79479657
36-[[2-[2-[[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethyl-propanoylamino]acetyl]amino]ethyl-propanoylamino]acetyl]amino]-N-[2-[(2-amino-2-oxoethyl)-propanoylamino]ethyl]hexatriacontanamide;propane
CID 157336763
(2S)-2,6-bis[[2-(2-aminoethoxy)acetyl]amino]-N-[(2S)-6-[[2-(2-aminoethoxy)acetyl]amino]-1-(2-aminooxyethylamino)-1-oxohexan-2-yl]hexanamide
CID 129175533
N-(2-aminoethyl)-2-(4-methylpentoxy)acetamide
CID 61206763

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(2-methoxy-2-oxoethyl)-(2-methylperoxyethyl)amino]hexanoate?
The IUPAC name of methyl 6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(2-methoxy-2-oxoethyl)-(2-methylperoxyethyl)amino]hexanoate (CID 21348390) is methyl 6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(2-methoxy-2-oxoethyl)-(2-methylperoxyethyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(2-methoxy-2-oxoethyl)-(2-methylperoxyethyl)amino]hexanoate?
The canonical SMILES for methyl 6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(2-methoxy-2-oxoethyl)-(2-methylperoxyethyl)amino]hexanoate is COOCCN(CC(=O)OC)C(CCCCNC(=O)COCCOCCOCCN)C(=O)OC.
What is the InChIKey of methyl 6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(2-methoxy-2-oxoethyl)-(2-methylperoxyethyl)amino]hexanoate?
The InChIKey is OFKUVNPNCCTENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N3O10/c1-28-20(26)16-24(9-11-34-30-3)18(21(27)29-2)6-4-5-8-23-19(25)17-33-15-14-32-13-12-31-10-7-22/h18H,4-17,22H2,1-3H3,(H,23,25).
What are the key properties of methyl 6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(2-methoxy-2-oxoethyl)-(2-methylperoxyethyl)amino]hexanoate?
methyl 6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(2-methoxy-2-oxoethyl)-(2-methylperoxyethyl)amino]hexanoate has a molecular weight of 495.57 g/mol, XLogP of -1.12, 23 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(2-methoxy-2-oxoethyl)-(2-methylperoxyethyl)amino]hexanoate is sourced from PubChem (CID 21348390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).