2-[4,7,10-tris[2-[bis(carboxymethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C28H49N7O14 — CID 118005296

IUPAC2-[4,7,10-tris[2-[bis(carboxymethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCN(CC(=O)O)CC(=O)O)CCN(CCN(CC(=O)O)CC(=O)O)CCN(CCN(CC(=O)O)CC(=O)O)CC1
InChIInChI=1S/C28H49N7O14/c36-22(37)15-32-10-5-30(8-13-34(18-25(42)43)19-26(44)45)3-1-29(7-12-33(16-23(38)39)17-24(40)41)2-4-31(6-11-32)9-14-35(20-27(46)47)21-28(48)49/h1-21H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)
InChIKeyAGBGSXVQFZFVGN-UHFFFAOYSA-N
MW707.73 g/mol
LogP-4.29
Rot. Bonds23

About 2-[4,7,10-tris[2-[bis(carboxymethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7,10-tris[2-[bis(carboxymethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 118005296) has the molecular formula C28H49N7O14 and a molecular weight of 707.73 g/mol. Its IUPAC name is 2-[4,7,10-tris[2-[bis(carboxymethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7,10-tris[2-[bis(carboxymethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID118005296
Molecular FormulaC28H49N7O14
Molecular Weight707.73 g/mol
Exact Mass707.33
IUPAC Name2-[4,7,10-tris[2-[bis(carboxymethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCN(CC(=O)O)CC(=O)O)CCN(CCN(CC(=O)O)CC(=O)O)CCN(CCN(CC(=O)O)CC(=O)O)CC1
InChIInChI=1S/C28H49N7O14/c36-22(37)15-32-10-5-30(8-13-34(18-25(42)43)19-26(44)45)3-1-29(7-12-33(16-23(38)39)17-24(40)41)2-4-31(6-11-32)9-14-35(20-27(46)47)21-28(48)49/h1-21H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)
InChIKeyAGBGSXVQFZFVGN-UHFFFAOYSA-N
XLogP-4.29
TPSA283.78 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.73
LogP ≤ 5-4.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze 2-[4,7,10-tris[2-[bis(carboxymethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-(2-iodo-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 138736147
2-(aziridin-1-yl)acetic acid;2-[carboxymethyl(2-hydroxyethyl)amino]acetic acid
CID 87329814
2-[4-(carboxymethyl)-7-[3-[carboxymethyl(2-oxopropyl)amino]propyl]-1,4,7-triazonan-1-yl]acetic acid
CID 121481551
2-[4-[2-[bis(carboxymethyl)amino]-2-deuterioethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 175932653
2-[7-[2-[carboxymethyl(ethyl)amino]ethyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid
CID 169192584
2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]ethyl-methylamino]acetic acid
CID 122492628
2-[4-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]phenoxy]ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 54672557
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[4-[2-[bis(carboxymethyl)amino]ethyl]-10-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 177239938
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
2-[4-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
CID 177239971
2-[2-(4,7-dimethyl-1,4,7-triazonan-1-yl)ethyl-methylamino]acetic acid
CID 178078829

Frequently Asked Questions

What is the IUPAC name of 2-[4,7,10-tris[2-[bis(carboxymethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7,10-tris[2-[bis(carboxymethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 118005296) is 2-[4,7,10-tris[2-[bis(carboxymethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7,10-tris[2-[bis(carboxymethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7,10-tris[2-[bis(carboxymethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CCN(CC(=O)O)CC(=O)O)CCN(CCN(CC(=O)O)CC(=O)O)CCN(CCN(CC(=O)O)CC(=O)O)CC1.
What is the InChIKey of 2-[4,7,10-tris[2-[bis(carboxymethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is AGBGSXVQFZFVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N7O14/c36-22(37)15-32-10-5-30(8-13-34(18-25(42)43)19-26(44)45)3-1-29(7-12-33(16-23(38)39)17-24(40)41)2-4-31(6-11-32)9-14-35(20-27(46)47)21-28(48)49/h1-21H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49).
What are the key properties of 2-[4,7,10-tris[2-[bis(carboxymethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7,10-tris[2-[bis(carboxymethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 707.73 g/mol, XLogP of -4.29, 23 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7,10-tris[2-[bis(carboxymethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 118005296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).