ethyl 2-[[2-[10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]acetyl]amino]acetate

C20H36N4O8 — CID 10095781

IUPACethyl 2-[[2-[10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CN1CCOCCN(CC(=O)NCC(=O)OCC)CCOCC1
InChIInChI=1S/C20H36N4O8/c1-3-31-19(27)13-21-17(25)15-23-5-9-29-11-7-24(8-12-30-10-6-23)16-18(26)22-14-20(28)32-4-2/h3-16H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyVQZUVAARXRHRHU-UHFFFAOYSA-N
MW460.53 g/mol
LogP-2.00
Rot. Bonds10

About ethyl 2-[[2-[10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]acetyl]amino]acetate

ethyl 2-[[2-[10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]acetyl]amino]acetate (PubChem CID 10095781) has the molecular formula C20H36N4O8 and a molecular weight of 460.53 g/mol. Its IUPAC name is ethyl 2-[[2-[10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]acetyl]amino]acetate
PubChem CID10095781
Molecular FormulaC20H36N4O8
Molecular Weight460.53 g/mol
Exact Mass460.25
IUPAC Nameethyl 2-[[2-[10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CN1CCOCCN(CC(=O)NCC(=O)OCC)CCOCC1
InChIInChI=1S/C20H36N4O8/c1-3-31-19(27)13-21-17(25)15-23-5-9-29-11-7-24(8-12-30-10-6-23)16-18(26)22-14-20(28)32-4-2/h3-16H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyVQZUVAARXRHRHU-UHFFFAOYSA-N
XLogP-2.00
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 5-2.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[2-[10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]acetyl]amino]acetate with MolForge

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Related Compounds

Gadodiamide
CID 153921
Gadoversetamide
CID 444013
(5,8-Bis((carboxy-kappaO)methyl)-11-(2-(methylamino)-2-(oxo-kappaO)ethyl)-3-(oxo-kappaO)-2,5,8,11-tetraazatridecan-13-oato(3-)-kappaN5,kappaN8,kappaN11,kappaO)dysprosium
CID 72052
Gadodiamide Hydrate
CID 76964236
Versetamide
CID 60806
Ethyl glycylglycinate
CID 124706
Triethyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate
CID 10906130
Caldiamide
CID 76958486
2-[[2-[2-Acetyloxyethyl-[2-[2-acetyloxyethyl-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid
CID 10628749
Methyl 2-[[2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]acetyl]amino]acetate;hydrochloride
CID 70695833
Ethyl 2-[2-(2-aminoacetamido)acetamido]acetate
CID 7020070
Ethyl 2-[7-(2-ethoxy-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 393880

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]acetyl]amino]acetate (CID 10095781) is ethyl 2-[[2-[10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]acetyl]amino]acetate is CCOC(=O)CNC(=O)CN1CCOCCN(CC(=O)NCC(=O)OCC)CCOCC1.
What is the InChIKey of ethyl 2-[[2-[10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]acetyl]amino]acetate?
The InChIKey is VQZUVAARXRHRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O8/c1-3-31-19(27)13-21-17(25)15-23-5-9-29-11-7-24(8-12-30-10-6-23)16-18(26)22-14-20(28)32-4-2/h3-16H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of ethyl 2-[[2-[10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]acetyl]amino]acetate?
ethyl 2-[[2-[10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]acetyl]amino]acetate has a molecular weight of 460.53 g/mol, XLogP of -2.00, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]acetyl]amino]acetate is sourced from PubChem (CID 10095781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).