2-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid

C26H36N6O10S2 — CID 4121769

IUPAC2-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIInChI=1S/C26H36N6O10S2/c27-43(39,40)21-5-1-19(2-6-21)9-11-29-23(33)15-31(17-25(35)36)13-14-32(18-26(37)38)16-24(34)30-12-10-20-3-7-22(8-4-20)44(28,41)42/h1-8H,9-18H2,(H,29,33)(H,30,34)(H,35,36)(H,37,38)(H2,27,39,40)(H2,28,41,42)
InChIKeyNIYUBSMBQZFXKI-UHFFFAOYSA-N
MW656.74 g/mol
LogP-2.23
Rot. Bonds19

About 2-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid

2-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid (PubChem CID 4121769) has the molecular formula C26H36N6O10S2 and a molecular weight of 656.74 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid
PubChem CID4121769
Molecular FormulaC26H36N6O10S2
Molecular Weight656.74 g/mol
Exact Mass656.19
IUPAC Name2-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIInChI=1S/C26H36N6O10S2/c27-43(39,40)21-5-1-19(2-6-21)9-11-29-23(33)15-31(17-25(35)36)13-14-32(18-26(37)38)16-24(34)30-12-10-20-3-7-22(8-4-20)44(28,41)42/h1-8H,9-18H2,(H,29,33)(H,30,34)(H,35,36)(H,37,38)(H2,27,39,40)(H2,28,41,42)
InChIKeyNIYUBSMBQZFXKI-UHFFFAOYSA-N
XLogP-2.23
TPSA259.60 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.74
LogP ≤ 5-2.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid (CID 4121769) is 2-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid is NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1.
What is the InChIKey of 2-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid?
The InChIKey is NIYUBSMBQZFXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O10S2/c27-43(39,40)21-5-1-19(2-6-21)9-11-29-23(33)15-31(17-25(35)36)13-14-32(18-26(37)38)16-24(34)30-12-10-20-3-7-22(8-4-20)44(28,41)42/h1-8H,9-18H2,(H,29,33)(H,30,34)(H,35,36)(H,37,38)(H2,27,39,40)(H2,28,41,42).
What are the key properties of 2-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid?
2-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid has a molecular weight of 656.74 g/mol, XLogP of -2.23, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid is sourced from PubChem (CID 4121769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).