3-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethylamino]quinoxaline-2-carboxylic acid

C25H33N7O11 — CID 24799128

IUPAC3-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethylamino]quinoxaline-2-carboxylic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)NCCNc1nc2ccccc2nc1C(=O)O
InChIInChI=1S/C25H33N7O11/c33-18(26-5-6-27-24-23(25(42)43)28-16-3-1-2-4-17(16)29-24)11-31(13-20(36)37)9-7-30(12-19(34)35)8-10-32(14-21(38)39)15-22(40)41/h1-4H,5-15H2,(H,26,33)(H,27,29)(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)
InChIKeySGPHICSIGYMWMG-UHFFFAOYSA-N
MW607.58 g/mol
LogP-1.90
Rot. Bonds21

About 3-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethylamino]quinoxaline-2-carboxylic acid

3-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethylamino]quinoxaline-2-carboxylic acid (PubChem CID 24799128) has the molecular formula C25H33N7O11 and a molecular weight of 607.58 g/mol. Its IUPAC name is 3-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethylamino]quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethylamino]quinoxaline-2-carboxylic acid
PubChem CID24799128
Molecular FormulaC25H33N7O11
Molecular Weight607.58 g/mol
Exact Mass607.22
IUPAC Name3-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethylamino]quinoxaline-2-carboxylic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)NCCNc1nc2ccccc2nc1C(=O)O
InChIInChI=1S/C25H33N7O11/c33-18(26-5-6-27-24-23(25(42)43)28-16-3-1-2-4-17(16)29-24)11-31(13-20(36)37)9-7-30(12-19(34)35)8-10-32(14-21(38)39)15-22(40)41/h1-4H,5-15H2,(H,26,33)(H,27,29)(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)
InChIKeySGPHICSIGYMWMG-UHFFFAOYSA-N
XLogP-1.90
TPSA263.13 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500607.58
LogP ≤ 5-1.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[2-(acridin-9-ylamino)ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 10207760
2-[bis(2-hydroxyethyl)amino]-N-[2-(quinolin-2-ylamino)ethyl]acetamide
CID 125463812
2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-(hydroxyamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 135234416
2-[bis[2-[carboxymethyl-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 101405847
2-[3-[[2-(benzylamino)-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]propyl-(carboxymethyl)amino]acetic acid
CID 102214545
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetic acid
CID 21305876
2-[bis[2-[carboxymethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]ethyl]amino]acetic acid
CID 5289611
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]ethyl]amino]acetic acid
CID 146388911
2-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl-[2-[carboxymethyl-[2-[2-(methylamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 163523537
2-[2-[carboxymethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]acetic acid
CID 170689430
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(quinolin-2-ylmethyl)amino]ethyl]amino]acetic acid
CID 134338360
6-[[2-[[2-[[2-[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]acetyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 122233055

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethylamino]quinoxaline-2-carboxylic acid?
The IUPAC name of 3-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethylamino]quinoxaline-2-carboxylic acid (CID 24799128) is 3-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethylamino]quinoxaline-2-carboxylic acid.
What is the SMILES notation for 3-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethylamino]quinoxaline-2-carboxylic acid?
The canonical SMILES for 3-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethylamino]quinoxaline-2-carboxylic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)NCCNc1nc2ccccc2nc1C(=O)O.
What is the InChIKey of 3-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethylamino]quinoxaline-2-carboxylic acid?
The InChIKey is SGPHICSIGYMWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O11/c33-18(26-5-6-27-24-23(25(42)43)28-16-3-1-2-4-17(16)29-24)11-31(13-20(36)37)9-7-30(12-19(34)35)8-10-32(14-21(38)39)15-22(40)41/h1-4H,5-15H2,(H,26,33)(H,27,29)(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43).
What are the key properties of 3-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethylamino]quinoxaline-2-carboxylic acid?
3-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethylamino]quinoxaline-2-carboxylic acid has a molecular weight of 607.58 g/mol, XLogP of -1.90, 21 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethylamino]quinoxaline-2-carboxylic acid is sourced from PubChem (CID 24799128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).