2-[[2-[7-(carboxymethyl)-4,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid;ethane

C22H41N5O9 — CID 142357822

IUPAC2-[[2-[7-(carboxymethyl)-4,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid;ethane
SMILESCC.COC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)OC)CCN(CC(=O)NCC(=O)O)CC1
InChIInChI=1S/C20H35N5O9.C2H6/c1-33-19(31)14-24-7-3-22(12-16(26)21-11-17(27)28)4-8-25(15-20(32)34-2)10-6-23(5-9-24)13-18(29)30;1-2/h3-15H2,1-2H3,(H,21,26)(H,27,28)(H,29,30);1-2H3
InChIKeyZQUYWFWWMXKZQM-UHFFFAOYSA-N
MW519.60 g/mol
LogP-2.13
Rot. Bonds10

About 2-[[2-[7-(carboxymethyl)-4,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid;ethane

2-[[2-[7-(carboxymethyl)-4,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid;ethane (PubChem CID 142357822) has the molecular formula C22H41N5O9 and a molecular weight of 519.60 g/mol. Its IUPAC name is 2-[[2-[7-(carboxymethyl)-4,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid;ethane.

Molecular Properties

Compound Name2-[[2-[7-(carboxymethyl)-4,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid;ethane
PubChem CID142357822
Molecular FormulaC22H41N5O9
Molecular Weight519.60 g/mol
Exact Mass519.29
IUPAC Name2-[[2-[7-(carboxymethyl)-4,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid;ethane
SMILESCC.COC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)OC)CCN(CC(=O)NCC(=O)O)CC1
InChIInChI=1S/C20H35N5O9.C2H6/c1-33-19(31)14-24-7-3-22(12-16(26)21-11-17(27)28)4-8-25(15-20(32)34-2)10-6-23(5-9-24)13-18(29)30;1-2/h3-15H2,1-2H3,(H,21,26)(H,27,28)(H,29,30);1-2H3
InChIKeyZQUYWFWWMXKZQM-UHFFFAOYSA-N
XLogP-2.13
TPSA169.26 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 5-2.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

ethane;2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 143494242
2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetic acid
CID 170916597
2-[4,10-bis(2-methoxy-2-oxoethyl)-7-[2-oxo-2-(2-oxoethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 139455281
2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]acetic acid
CID 82041147
2-[4,7-bis(carboxymethyl)-10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118499456
methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 143494239
2-[7-(carboxymethyl)-4-(2-methoxy-2-oxoethyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118103312
methyl 2-[10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate
CID 22889204
2-[[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-10-[2-(carboxymethylamino)-2-oxoethyl]-7-[2-(methylperoxymethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid
CID 89148034
2-[4-[2-(ethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetic acid
CID 55119243
2-[4,7-bis(carboxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19838418
2-[7-[(2R)-1-[[2-[[2-[[[2-[[(2R)-2-[4,7-bis(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]methyl]-3-[[2-[[(2R)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]-2-[[[2-[[(2R)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 135135193

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[7-(carboxymethyl)-4,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid;ethane?
The IUPAC name of 2-[[2-[7-(carboxymethyl)-4,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid;ethane (CID 142357822) is 2-[[2-[7-(carboxymethyl)-4,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid;ethane.
What is the SMILES notation for 2-[[2-[7-(carboxymethyl)-4,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid;ethane?
The canonical SMILES for 2-[[2-[7-(carboxymethyl)-4,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid;ethane is CC.COC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)OC)CCN(CC(=O)NCC(=O)O)CC1.
What is the InChIKey of 2-[[2-[7-(carboxymethyl)-4,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid;ethane?
The InChIKey is ZQUYWFWWMXKZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O9.C2H6/c1-33-19(31)14-24-7-3-22(12-16(26)21-11-17(27)28)4-8-25(15-20(32)34-2)10-6-23(5-9-24)13-18(29)30;1-2/h3-15H2,1-2H3,(H,21,26)(H,27,28)(H,29,30);1-2H3.
What are the key properties of 2-[[2-[7-(carboxymethyl)-4,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid;ethane?
2-[[2-[7-(carboxymethyl)-4,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid;ethane has a molecular weight of 519.60 g/mol, XLogP of -2.13, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[7-(carboxymethyl)-4,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid;ethane is sourced from PubChem (CID 142357822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).