2-[bis[2-[carboxymethyl-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid

C34H49N9O12 — CID 101405847

IUPAC2-[bis[2-[carboxymethyl-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)NCCN(CC(=O)O)Cc1ccccn1)CCN(CC(=O)O)CC(=O)NCCN(CC(=O)O)Cc1ccccn1
InChIInChI=1S/C34H49N9O12/c44-28(37-9-11-40(22-31(48)49)17-26-5-1-3-7-35-26)19-42(24-33(52)53)15-13-39(21-30(46)47)14-16-43(25-34(54)55)20-29(45)38-10-12-41(23-32(50)51)18-27-6-2-4-8-36-27/h1-8H,9-25H2,(H,37,44)(H,38,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)
InChIKeyIBZKQIBQDMCGHR-UHFFFAOYSA-N
MW775.82 g/mol
LogP-2.66
Rot. Bonds30

About 2-[bis[2-[carboxymethyl-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid

2-[bis[2-[carboxymethyl-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 101405847) has the molecular formula C34H49N9O12 and a molecular weight of 775.82 g/mol. Its IUPAC name is 2-[bis[2-[carboxymethyl-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[bis[2-[carboxymethyl-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
PubChem CID101405847
Molecular FormulaC34H49N9O12
Molecular Weight775.82 g/mol
Exact Mass775.35
IUPAC Name2-[bis[2-[carboxymethyl-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)NCCN(CC(=O)O)Cc1ccccn1)CCN(CC(=O)O)CC(=O)NCCN(CC(=O)O)Cc1ccccn1
InChIInChI=1S/C34H49N9O12/c44-28(37-9-11-40(22-31(48)49)17-26-5-1-3-7-35-26)19-42(24-33(52)53)15-13-39(21-30(46)47)14-16-43(25-34(54)55)20-29(45)38-10-12-41(23-32(50)51)18-27-6-2-4-8-36-27/h1-8H,9-25H2,(H,37,44)(H,38,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)
InChIKeyIBZKQIBQDMCGHR-UHFFFAOYSA-N
XLogP-2.66
TPSA286.68 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.82
LogP ≤ 5-2.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze 2-[bis[2-[carboxymethyl-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid with MolForge

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Related Compounds

acetic acid;2-[bis(pyridin-2-ylmethyl)amino]acetic acid
CID 162118901
15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid
CID 90804342
azanylidyneoxidanium;carbon monoxide;2-[carboxymethyl(pyridin-2-ylmethyl)amino]acetic acid;rhenium
CID 10344552
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
3-[ethyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 61010631
2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]ethyl]amino]ethylamino]acetic acid
CID 140606286
3-[[2-(diethylamino)-2-oxoethyl]-(pyridin-2-ylmethyl)amino]propanoic acid
CID 82327071
3-[bis(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide
CID 10885861
2-amino-6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexanoic acid
CID 59550352
N-[2-[methylsulfonyl(pyridin-2-ylmethyl)amino]ethyl]-2-phenylacetamide
CID 113067268
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-[[(3S,4R)-3,4-diaminocyclohexyl]amino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 59847624

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[carboxymethyl-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[bis[2-[carboxymethyl-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 101405847) is 2-[bis[2-[carboxymethyl-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[bis[2-[carboxymethyl-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[bis[2-[carboxymethyl-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCN(CC(=O)O)Cc1ccccn1)CCN(CC(=O)O)CC(=O)NCCN(CC(=O)O)Cc1ccccn1.
What is the InChIKey of 2-[bis[2-[carboxymethyl-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The InChIKey is IBZKQIBQDMCGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N9O12/c44-28(37-9-11-40(22-31(48)49)17-26-5-1-3-7-35-26)19-42(24-33(52)53)15-13-39(21-30(46)47)14-16-43(25-34(54)55)20-29(45)38-10-12-41(23-32(50)51)18-27-6-2-4-8-36-27/h1-8H,9-25H2,(H,37,44)(H,38,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55).
What are the key properties of 2-[bis[2-[carboxymethyl-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
2-[bis[2-[carboxymethyl-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 775.82 g/mol, XLogP of -2.66, 30 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[carboxymethyl-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 101405847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).