2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetic acid;methane

C35H38N6O9 — CID 161301211

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetic acid;methane
SMILESC.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)Nc1ccc(C#Cc2ccc3ccc4cccnc4c3n2)cc1
InChIInChI=1S/C34H34N6O9.CH4/c41-28(18-39(20-30(44)45)16-14-38(19-29(42)43)15-17-40(21-31(46)47)22-32(48)49)36-26-9-3-23(4-10-26)5-11-27-12-8-25-7-6-24-2-1-13-35-33(24)34(25)37-27;/h1-4,6-10,12-13H,14-22H2,(H,36,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49);1H4
InChIKeyVHQKRWIQQXHZOC-UHFFFAOYSA-N
MW686.72 g/mol
LogP2.00
Rot. Bonds17

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetic acid;methane

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetic acid;methane (PubChem CID 161301211) has the molecular formula C35H38N6O9 and a molecular weight of 686.72 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetic acid;methane.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetic acid;methane
PubChem CID161301211
Molecular FormulaC35H38N6O9
Molecular Weight686.72 g/mol
Exact Mass686.27
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetic acid;methane
SMILESC.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)Nc1ccc(C#Cc2ccc3ccc4cccnc4c3n2)cc1
InChIInChI=1S/C34H34N6O9.CH4/c41-28(18-39(20-30(44)45)16-14-38(19-29(42)43)15-17-40(21-31(46)47)22-32(48)49)36-26-9-3-23(4-10-26)5-11-27-12-8-25-7-6-24-2-1-13-35-33(24)34(25)37-27;/h1-4,6-10,12-13H,14-22H2,(H,36,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49);1H4
InChIKeyVHQKRWIQQXHZOC-UHFFFAOYSA-N
XLogP2.00
TPSA213.80 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.72
LogP ≤ 52.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetic acid;methane with MolForge

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Related Compounds

methyl 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-methoxy-2-oxoethyl)-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetate
CID 118423558
azanide;2-[bis[2-[carboxymethyl-[2-oxo-2-(1,10-phenanthrolin-5-ylamino)ethyl]amino]ethyl]amino]acetic acid;carbanide;gadolinium(3+);bis(iridium)
CID 171460074
2-[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline
CID 118423556
2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[4-[2-(16-methyl-3-azatricyclo[8.6.0.02,7]hexadeca-1(16),2(7),3,5,10,12-hexaen-13-yl)ethynyl]anilino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 123895253
2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 101102311
4-oxo-4-(4-quinolin-8-yloxyanilino)butanoic acid
CID 166181923
2-[2-[[2-oxo-2-(quinolin-8-ylamino)ethyl]-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-N-quinolin-8-ylacetamide
CID 101498940
2-[2-(dimethylamino)ethyl-[2-(4-methylanilino)-2-oxoethyl]amino]acetic acid
CID 107425853
2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid;zinc
CID 56659116
N-(4-acetylphenyl)-2-[acetyl(quinolin-8-yl)amino]acetamide
CID 113178758
2-[acetyl(quinolin-8-yl)amino]-N-(4-bromophenyl)acetamide
CID 113178742
2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-oxochromen-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid
CID 102234883

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetic acid;methane?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetic acid;methane (CID 161301211) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetic acid;methane.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetic acid;methane?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetic acid;methane is C.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)Nc1ccc(C#Cc2ccc3ccc4cccnc4c3n2)cc1.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetic acid;methane?
The InChIKey is VHQKRWIQQXHZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O9.CH4/c41-28(18-39(20-30(44)45)16-14-38(19-29(42)43)15-17-40(21-31(46)47)22-32(48)49)36-26-9-3-23(4-10-26)5-11-27-12-8-25-7-6-24-2-1-13-35-33(24)34(25)37-27;/h1-4,6-10,12-13H,14-22H2,(H,36,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49);1H4.
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetic acid;methane?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetic acid;methane has a molecular weight of 686.72 g/mol, XLogP of 2.00, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetic acid;methane is sourced from PubChem (CID 161301211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).