2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid

C22H26F6N4O9 — CID 10210909

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H26F6N4O9/c23-21(24,25)13-5-14(22(26,27)28)7-15(6-13)29-16(33)8-31(10-18(36)37)3-1-30(9-17(34)35)2-4-32(11-19(38)39)12-20(40)41/h5-7H,1-4,8-12H2,(H,29,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)
InChIKeyRGJNCHTUOIGGBM-UHFFFAOYSA-N
MW604.46 g/mol
LogP0.91
Rot. Bonds17

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 10210909) has the molecular formula C22H26F6N4O9 and a molecular weight of 604.46 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
PubChem CID10210909
Molecular FormulaC22H26F6N4O9
Molecular Weight604.46 g/mol
Exact Mass604.16
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H26F6N4O9/c23-21(24,25)13-5-14(22(26,27)28)7-15(6-13)29-16(33)8-31(10-18(36)37)3-1-30(9-17(34)35)2-4-32(11-19(38)39)12-20(40)41/h5-7H,1-4,8-12H2,(H,29,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)
InChIKeyRGJNCHTUOIGGBM-UHFFFAOYSA-N
XLogP0.91
TPSA188.02 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.46
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid (CID 10210909) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?
The InChIKey is RGJNCHTUOIGGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F6N4O9/c23-21(24,25)13-5-14(22(26,27)28)7-15(6-13)29-16(33)8-31(10-18(36)37)3-1-30(9-17(34)35)2-4-32(11-19(38)39)12-20(40)41/h5-7H,1-4,8-12H2,(H,29,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 604.46 g/mol, XLogP of 0.91, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 10210909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).