2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid

C28H34N8O12S — CID 46210258

IUPAC2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid
SMILESNS(=O)(=O)c1ccc(CCN(Cc2nccn2CC(=O)N(CC(=O)O)CC(=O)O)Cc2nccn2CC(=O)N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C28H34N8O12S/c29-49(47,48)20-3-1-19(2-4-20)5-8-32(11-21-30-6-9-33(21)13-23(37)35(15-25(39)40)16-26(41)42)12-22-31-7-10-34(22)14-24(38)36(17-27(43)44)18-28(45)46/h1-4,6-7,9-10H,5,8,11-18H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,29,47,48)
InChIKeyTXTHZMFHGIKVBB-UHFFFAOYSA-N
MW706.69 g/mol
LogP-2.03
Rot. Bonds20

About 2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid

2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid (PubChem CID 46210258) has the molecular formula C28H34N8O12S and a molecular weight of 706.69 g/mol. Its IUPAC name is 2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid
PubChem CID46210258
Molecular FormulaC28H34N8O12S
Molecular Weight706.69 g/mol
Exact Mass706.20
IUPAC Name2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid
SMILESNS(=O)(=O)c1ccc(CCN(Cc2nccn2CC(=O)N(CC(=O)O)CC(=O)O)Cc2nccn2CC(=O)N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C28H34N8O12S/c29-49(47,48)20-3-1-19(2-4-20)5-8-32(11-21-30-6-9-33(21)13-23(37)35(15-25(39)40)16-26(41)42)12-22-31-7-10-34(22)14-24(38)36(17-27(43)44)18-28(45)46/h1-4,6-7,9-10H,5,8,11-18H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,29,47,48)
InChIKeyTXTHZMFHGIKVBB-UHFFFAOYSA-N
XLogP-2.03
TPSA288.86 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.69
LogP ≤ 5-2.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid (CID 46210258) is 2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid is NS(=O)(=O)c1ccc(CCN(Cc2nccn2CC(=O)N(CC(=O)O)CC(=O)O)Cc2nccn2CC(=O)N(CC(=O)O)CC(=O)O)cc1.
What is the InChIKey of 2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is TXTHZMFHGIKVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O12S/c29-49(47,48)20-3-1-19(2-4-20)5-8-32(11-21-30-6-9-33(21)13-23(37)35(15-25(39)40)16-26(41)42)12-22-31-7-10-34(22)14-24(38)36(17-27(43)44)18-28(45)46/h1-4,6-7,9-10H,5,8,11-18H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,29,47,48).
What are the key properties of 2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid?
2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 706.69 g/mol, XLogP of -2.03, 20 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 46210258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).