2-[2-[2-[bis(carboxymethyl)amino]ethyl-[7-(2,5-dioxopyrrol-1-yl)heptyl]amino]ethyl-(carboxymethyl)amino]acetic acid

C23H36N4O10 — CID 19693325

IUPAC2-[2-[2-[bis(carboxymethyl)amino]ethyl-[7-(2,5-dioxopyrrol-1-yl)heptyl]amino]ethyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CCN(CCCCCCCN1C(=O)C=CC1=O)CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C23H36N4O10/c28-18-6-7-19(29)27(18)9-5-3-1-2-4-8-24(10-12-25(14-20(30)31)15-21(32)33)11-13-26(16-22(34)35)17-23(36)37/h6-7H,1-5,8-17H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)
InChIKeyKUCDQZOKPNQNCK-UHFFFAOYSA-N
MW528.56 g/mol
LogP-0.89
Rot. Bonds22

About 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[7-(2,5-dioxopyrrol-1-yl)heptyl]amino]ethyl-(carboxymethyl)amino]acetic acid

2-[2-[2-[bis(carboxymethyl)amino]ethyl-[7-(2,5-dioxopyrrol-1-yl)heptyl]amino]ethyl-(carboxymethyl)amino]acetic acid (PubChem CID 19693325) has the molecular formula C23H36N4O10 and a molecular weight of 528.56 g/mol. Its IUPAC name is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[7-(2,5-dioxopyrrol-1-yl)heptyl]amino]ethyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[bis(carboxymethyl)amino]ethyl-[7-(2,5-dioxopyrrol-1-yl)heptyl]amino]ethyl-(carboxymethyl)amino]acetic acid
PubChem CID19693325
Molecular FormulaC23H36N4O10
Molecular Weight528.56 g/mol
Exact Mass528.24
IUPAC Name2-[2-[2-[bis(carboxymethyl)amino]ethyl-[7-(2,5-dioxopyrrol-1-yl)heptyl]amino]ethyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CCN(CCCCCCCN1C(=O)C=CC1=O)CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C23H36N4O10/c28-18-6-7-19(29)27(18)9-5-3-1-2-4-8-24(10-12-25(14-20(30)31)15-21(32)33)11-13-26(16-22(34)35)17-23(36)37/h6-7H,1-5,8-17H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)
InChIKeyKUCDQZOKPNQNCK-UHFFFAOYSA-N
XLogP-0.89
TPSA196.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.56
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 14741041
2-[2-[Bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;1-ethylpyrrole-2,5-dione
CID 19812782
2-[[2-[Bis(carboxymethyl)amino]-7-(2,5-dioxopyrrol-1-yl)heptyl]-(carboxymethyl)amino]acetic acid
CID 20147597
2-[4-(Carboxymethyl)-7-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4,7-triazonan-1-yl]acetic acid
CID 67891266
2-[4-(Carboxymethyl)-8-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4-diazacycloundec-1-yl]acetic acid
CID 90138498
2-[4,7-Bis(carboxymethyl)-10-[2-[(2,5-dioxopyrrol-1-yl)-ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 117970059
2-[2-[Carboxymethyl-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl]amino]ethyl-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl]amino]acetic acid
CID 118582200
2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 146308028
2-[2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 146322772
2-[2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 146322801
2-[2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 146322802
2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 146322833

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[7-(2,5-dioxopyrrol-1-yl)heptyl]amino]ethyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[7-(2,5-dioxopyrrol-1-yl)heptyl]amino]ethyl-(carboxymethyl)amino]acetic acid (CID 19693325) is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[7-(2,5-dioxopyrrol-1-yl)heptyl]amino]ethyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[7-(2,5-dioxopyrrol-1-yl)heptyl]amino]ethyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[7-(2,5-dioxopyrrol-1-yl)heptyl]amino]ethyl-(carboxymethyl)amino]acetic acid is O=C(O)CN(CCN(CCCCCCCN1C(=O)C=CC1=O)CCN(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[7-(2,5-dioxopyrrol-1-yl)heptyl]amino]ethyl-(carboxymethyl)amino]acetic acid?
The InChIKey is KUCDQZOKPNQNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O10/c28-18-6-7-19(29)27(18)9-5-3-1-2-4-8-24(10-12-25(14-20(30)31)15-21(32)33)11-13-26(16-22(34)35)17-23(36)37/h6-7H,1-5,8-17H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37).
What are the key properties of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[7-(2,5-dioxopyrrol-1-yl)heptyl]amino]ethyl-(carboxymethyl)amino]acetic acid?
2-[2-[2-[bis(carboxymethyl)amino]ethyl-[7-(2,5-dioxopyrrol-1-yl)heptyl]amino]ethyl-(carboxymethyl)amino]acetic acid has a molecular weight of 528.56 g/mol, XLogP of -0.89, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[7-(2,5-dioxopyrrol-1-yl)heptyl]amino]ethyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 19693325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).