ethyl 2-[8,11-bis(2-amino-2-oxoethyl)-4-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate

C20H38N6O5 — CID 88955263

IUPACethyl 2-[8,11-bis(2-amino-2-oxoethyl)-4-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
SMILESCCOC(=O)CN1CCCN(CC(N)=O)CCN(CC(N)=O)CCCN(CC=O)CC1
InChIInChI=1S/C20H38N6O5/c1-2-31-20(30)17-26-8-4-7-25(16-19(22)29)12-11-24(15-18(21)28)6-3-5-23(9-10-26)13-14-27/h14H,2-13,15-17H2,1H3,(H2,21,28)(H2,22,29)
InChIKeyASSSRXLYKAHNAM-UHFFFAOYSA-N
MW442.56 g/mol
LogP-2.28
Rot. Bonds9

About ethyl 2-[8,11-bis(2-amino-2-oxoethyl)-4-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate

ethyl 2-[8,11-bis(2-amino-2-oxoethyl)-4-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate (PubChem CID 88955263) has the molecular formula C20H38N6O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is ethyl 2-[8,11-bis(2-amino-2-oxoethyl)-4-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[8,11-bis(2-amino-2-oxoethyl)-4-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
PubChem CID88955263
Molecular FormulaC20H38N6O5
Molecular Weight442.56 g/mol
Exact Mass442.29
IUPAC Nameethyl 2-[8,11-bis(2-amino-2-oxoethyl)-4-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
SMILESCCOC(=O)CN1CCCN(CC(N)=O)CCN(CC(N)=O)CCCN(CC=O)CC1
InChIInChI=1S/C20H38N6O5/c1-2-31-20(30)17-26-8-4-7-25(16-19(22)29)12-11-24(15-18(21)28)6-3-5-23(9-10-26)13-14-27/h14H,2-13,15-17H2,1H3,(H2,21,28)(H2,22,29)
InChIKeyASSSRXLYKAHNAM-UHFFFAOYSA-N
XLogP-2.28
TPSA142.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 5-2.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[8,11-bis(2-amino-2-oxoethyl)-4-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-(azocan-1-yl)acetate
CID 25219274
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
CID 171508227
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 158404833
sodium;ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;iodide
CID 23722784
2-(azetidin-1-yl)acetamide
CID 18923030
ethyl 2-[4,8-bis(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
CID 59227643
ethyl 2-(7-azaspiro[3.5]nonan-7-yl)acetate
CID 71244403
ethyl 2-[4-(2-ethoxy-2-oxoethyl)-8-ethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
CID 90455410
ethane;2-[11-(2-oxoethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
CID 171085114
ethyl 2-(4-butylpiperazin-1-yl)acetate;dihydrochloride
CID 134088083
ethyl 2-[4-(2-cyclohexylacetyl)piperazin-1-yl]acetate
CID 134032765
λ2-plumbane;2-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 163474801

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8,11-bis(2-amino-2-oxoethyl)-4-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate?
The IUPAC name of ethyl 2-[8,11-bis(2-amino-2-oxoethyl)-4-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate (CID 88955263) is ethyl 2-[8,11-bis(2-amino-2-oxoethyl)-4-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate.
What is the SMILES notation for ethyl 2-[8,11-bis(2-amino-2-oxoethyl)-4-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate?
The canonical SMILES for ethyl 2-[8,11-bis(2-amino-2-oxoethyl)-4-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate is CCOC(=O)CN1CCCN(CC(N)=O)CCN(CC(N)=O)CCCN(CC=O)CC1.
What is the InChIKey of ethyl 2-[8,11-bis(2-amino-2-oxoethyl)-4-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate?
The InChIKey is ASSSRXLYKAHNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6O5/c1-2-31-20(30)17-26-8-4-7-25(16-19(22)29)12-11-24(15-18(21)28)6-3-5-23(9-10-26)13-14-27/h14H,2-13,15-17H2,1H3,(H2,21,28)(H2,22,29).
What are the key properties of ethyl 2-[8,11-bis(2-amino-2-oxoethyl)-4-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate?
ethyl 2-[8,11-bis(2-amino-2-oxoethyl)-4-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate has a molecular weight of 442.56 g/mol, XLogP of -2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[8,11-bis(2-amino-2-oxoethyl)-4-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate is sourced from PubChem (CID 88955263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).