2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[12-oxo-12-[(4-sulfamoylphenyl)methylamino]dodecyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid

C39H55N9O13S — CID 71678926

IUPAC2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[12-oxo-12-[(4-sulfamoylphenyl)methylamino]dodecyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid
SMILESNS(=O)(=O)c1ccc(CNC(=O)CCCCCCCCCCCN(Cc2nccn2CC(=O)N(CC(=O)O)CC(=O)O)Cc2nccn2CC(=O)N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C39H55N9O13S/c40-62(60,61)30-13-11-29(12-14-30)20-43-33(49)10-8-6-4-2-1-3-5-7-9-17-44(21-31-41-15-18-45(31)23-34(50)47(25-36(52)53)26-37(54)55)22-32-42-16-19-46(32)24-35(51)48(27-38(56)57)28-39(58)59/h11-16,18-19H,1-10,17,20-28H2,(H,43,49)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H2,40,60,61)
InChIKeyGOOQJQJXEFUUGP-UHFFFAOYSA-N
MW889.99 g/mol
LogP0.94
Rot. Bonds31

About 2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[12-oxo-12-[(4-sulfamoylphenyl)methylamino]dodecyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid

2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[12-oxo-12-[(4-sulfamoylphenyl)methylamino]dodecyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid (PubChem CID 71678926) has the molecular formula C39H55N9O13S and a molecular weight of 889.99 g/mol. Its IUPAC name is 2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[12-oxo-12-[(4-sulfamoylphenyl)methylamino]dodecyl]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-[12-oxo-12-[(4-sulfamoylphenyl)methylamino]dodecyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid
PubChem CID71678926
Molecular FormulaC39H55N9O13S
Molecular Weight889.99 g/mol
Exact Mass889.36
IUPAC Name2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[12-oxo-12-[(4-sulfamoylphenyl)methylamino]dodecyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid
SMILESNS(=O)(=O)c1ccc(CNC(=O)CCCCCCCCCCCN(Cc2nccn2CC(=O)N(CC(=O)O)CC(=O)O)Cc2nccn2CC(=O)N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C39H55N9O13S/c40-62(60,61)30-13-11-29(12-14-30)20-43-33(49)10-8-6-4-2-1-3-5-7-9-17-44(21-31-41-15-18-45(31)23-34(50)47(25-36(52)53)26-37(54)55)22-32-42-16-19-46(32)24-35(51)48(27-38(56)57)28-39(58)59/h11-16,18-19H,1-10,17,20-28H2,(H,43,49)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H2,40,60,61)
InChIKeyGOOQJQJXEFUUGP-UHFFFAOYSA-N
XLogP0.94
TPSA317.96 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.99
LogP ≤ 50.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[12-oxo-12-[(4-sulfamoylphenyl)methylamino]dodecyl]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-[12-oxo-12-[(4-sulfamoylphenyl)methylamino]dodecyl]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-[12-oxo-12-[(4-sulfamoylphenyl)methylamino]dodecyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid (CID 71678926) is 2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[12-oxo-12-[(4-sulfamoylphenyl)methylamino]dodecyl]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-[12-oxo-12-[(4-sulfamoylphenyl)methylamino]dodecyl]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-[12-oxo-12-[(4-sulfamoylphenyl)methylamino]dodecyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid is NS(=O)(=O)c1ccc(CNC(=O)CCCCCCCCCCCN(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-[12-oxo-12-[(4-sulfamoylphenyl)methylamino]dodecyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is GOOQJQJXEFUUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55N9O13S/c40-62(60,61)30-13-11-29(12-14-30)20-43-33(49)10-8-6-4-2-1-3-5-7-9-17-44(21-31-41-15-18-45(31)23-34(50)47(25-36(52)53)26-37(54)55)22-32-42-16-19-46(32)24-35(51)48(27-38(56)57)28-39(58)59/h11-16,18-19H,1-10,17,20-28H2,(H,43,49)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H2,40,60,61).
What are the key properties of 2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[12-oxo-12-[(4-sulfamoylphenyl)methylamino]dodecyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid?
2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[12-oxo-12-[(4-sulfamoylphenyl)methylamino]dodecyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 889.99 g/mol, XLogP of 0.94, 31 rotatable bonds, 6 hydrogen bond donors, and 14 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-[12-oxo-12-[(4-sulfamoylphenyl)methylamino]dodecyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 71678926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).