2-[[(2E,4E)-6-[[bis(carboxymethyl)amino]methyl]-2-methyl-4-(2-phenylethynyl)hepta-2,4,6-trienyl]-(carboxymethyl)amino]acetic acid

C25H28N2O8 — CID 135268304

IUPAC2-[[(2E,4E)-6-[[bis(carboxymethyl)amino]methyl]-2-methyl-4-(2-phenylethynyl)hepta-2,4,6-trienyl]-(carboxymethyl)amino]acetic acid
SMILESC=C(/C=C(C#Cc1ccccc1)\C=C(/C)CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O
InChIInChI=1S/C25H28N2O8/c1-18(12-26(14-22(28)29)15-23(30)31)10-21(9-8-20-6-4-3-5-7-20)11-19(2)13-27(16-24(32)33)17-25(34)35/h3-7,10-11H,1,12-17H2,2H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35)/b19-11+,21-10-
InChIKeyUZIYBNTZHOLPQX-PICJNDGXSA-N
MW484.51 g/mol
LogP1.41
Rot. Bonds14

About 2-[[(2E,4E)-6-[[bis(carboxymethyl)amino]methyl]-2-methyl-4-(2-phenylethynyl)hepta-2,4,6-trienyl]-(carboxymethyl)amino]acetic acid

2-[[(2E,4E)-6-[[bis(carboxymethyl)amino]methyl]-2-methyl-4-(2-phenylethynyl)hepta-2,4,6-trienyl]-(carboxymethyl)amino]acetic acid (PubChem CID 135268304) has the molecular formula C25H28N2O8 and a molecular weight of 484.51 g/mol. Its IUPAC name is 2-[[(2E,4E)-6-[[bis(carboxymethyl)amino]methyl]-2-methyl-4-(2-phenylethynyl)hepta-2,4,6-trienyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(2E,4E)-6-[[bis(carboxymethyl)amino]methyl]-2-methyl-4-(2-phenylethynyl)hepta-2,4,6-trienyl]-(carboxymethyl)amino]acetic acid
PubChem CID135268304
Molecular FormulaC25H28N2O8
Molecular Weight484.51 g/mol
Exact Mass484.18
IUPAC Name2-[[(2E,4E)-6-[[bis(carboxymethyl)amino]methyl]-2-methyl-4-(2-phenylethynyl)hepta-2,4,6-trienyl]-(carboxymethyl)amino]acetic acid
SMILESC=C(/C=C(C#Cc1ccccc1)\C=C(/C)CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O
InChIInChI=1S/C25H28N2O8/c1-18(12-26(14-22(28)29)15-23(30)31)10-21(9-8-20-6-4-3-5-7-20)11-19(2)13-27(16-24(32)33)17-25(34)35/h3-7,10-11H,1,12-17H2,2H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35)/b19-11+,21-10-
InChIKeyUZIYBNTZHOLPQX-PICJNDGXSA-N
XLogP1.41
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[carboxymethyl-[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]acetic acid
CID 129147798
4-phenylbut-1-en-3-yn-2-yl acetate
CID 15864474
2-[2-(dimethylamino)ethyl-(3-phenylprop-2-ynoyl)amino]acetic acid
CID 107423505
ethyl 2-acetyl-2-methyl-3-methylidene-5-phenylpent-4-ynoate
CID 101376632
3-phenylprop-2-ynoyloxidanium
CID 155934787
2-[(2-ethylphenyl)methyl-propylamino]acetic acid
CID 65064687
1,7-diphenylhepta-1,6-diyne-3,5-dione
CID 118147501
but-1-ynylbenzene;2-methylprop-1-ene
CID 164573656
methyl 2-[(2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynoyl)amino]acetate
CID 62952801
2-[methyl-[3-phenyl-5-(4-propylphenyl)pent-2-en-4-ynyl]amino]acetic acid
CID 85040478
2-[bis(carboxymethyl)amino]acetic acid
CID 22440005
palladium;bis(3-phenylprop-2-ynoic acid)
CID 139238294

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4E)-6-[[bis(carboxymethyl)amino]methyl]-2-methyl-4-(2-phenylethynyl)hepta-2,4,6-trienyl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[(2E,4E)-6-[[bis(carboxymethyl)amino]methyl]-2-methyl-4-(2-phenylethynyl)hepta-2,4,6-trienyl]-(carboxymethyl)amino]acetic acid (CID 135268304) is 2-[[(2E,4E)-6-[[bis(carboxymethyl)amino]methyl]-2-methyl-4-(2-phenylethynyl)hepta-2,4,6-trienyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[(2E,4E)-6-[[bis(carboxymethyl)amino]methyl]-2-methyl-4-(2-phenylethynyl)hepta-2,4,6-trienyl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[(2E,4E)-6-[[bis(carboxymethyl)amino]methyl]-2-methyl-4-(2-phenylethynyl)hepta-2,4,6-trienyl]-(carboxymethyl)amino]acetic acid is C=C(/C=C(C#Cc1ccccc1)\C=C(/C)CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[[(2E,4E)-6-[[bis(carboxymethyl)amino]methyl]-2-methyl-4-(2-phenylethynyl)hepta-2,4,6-trienyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is UZIYBNTZHOLPQX-PICJNDGXSA-N. The full InChI is InChI=1S/C25H28N2O8/c1-18(12-26(14-22(28)29)15-23(30)31)10-21(9-8-20-6-4-3-5-7-20)11-19(2)13-27(16-24(32)33)17-25(34)35/h3-7,10-11H,1,12-17H2,2H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35)/b19-11+,21-10-.
What are the key properties of 2-[[(2E,4E)-6-[[bis(carboxymethyl)amino]methyl]-2-methyl-4-(2-phenylethynyl)hepta-2,4,6-trienyl]-(carboxymethyl)amino]acetic acid?
2-[[(2E,4E)-6-[[bis(carboxymethyl)amino]methyl]-2-methyl-4-(2-phenylethynyl)hepta-2,4,6-trienyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 484.51 g/mol, XLogP of 1.41, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4E)-6-[[bis(carboxymethyl)amino]methyl]-2-methyl-4-(2-phenylethynyl)hepta-2,4,6-trienyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 135268304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).