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

C30H43N7O12S2 — CID 11115351

IUPAC2-[bis[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C30H43N7O12S2/c31-50(46,47)24-5-1-22(2-6-24)9-11-33-26(38)17-36(20-29(42)43)15-13-35(19-28(40)41)14-16-37(21-30(44)45)18-27(39)34-12-10-23-3-7-25(8-4-23)51(32,48)49/h1-8H,9-21H2,(H,33,38)(H,34,39)(H,40,41)(H,42,43)(H,44,45)(H2,31,46,47)(H2,32,48,49)
InChIKeyGTBRQIOYGMBQQS-UHFFFAOYSA-N
MW757.84 g/mol
LogP-2.84
Rot. Bonds24

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

2-[bis[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl]amino]acetic acid (PubChem CID 11115351) has the molecular formula C30H43N7O12S2 and a molecular weight of 757.84 g/mol. Its IUPAC name is 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[bis[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl]amino]acetic acid
PubChem CID11115351
Molecular FormulaC30H43N7O12S2
Molecular Weight757.84 g/mol
Exact Mass757.24
IUPAC Name2-[bis[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C30H43N7O12S2/c31-50(46,47)24-5-1-22(2-6-24)9-11-33-26(38)17-36(20-29(42)43)15-13-35(19-28(40)41)14-16-37(21-30(44)45)18-27(39)34-12-10-23-3-7-25(8-4-23)51(32,48)49/h1-8H,9-21H2,(H,33,38)(H,34,39)(H,40,41)(H,42,43)(H,44,45)(H2,31,46,47)(H2,32,48,49)
InChIKeyGTBRQIOYGMBQQS-UHFFFAOYSA-N
XLogP-2.84
TPSA300.14 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.84
LogP ≤ 5-2.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl]amino]acetic acid (CID 11115351) is 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl]amino]acetic acid is NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1.
What is the InChIKey of 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl]amino]acetic acid?
The InChIKey is GTBRQIOYGMBQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N7O12S2/c31-50(46,47)24-5-1-22(2-6-24)9-11-33-26(38)17-36(20-29(42)43)15-13-35(19-28(40)41)14-16-37(21-30(44)45)18-27(39)34-12-10-23-3-7-25(8-4-23)51(32,48)49/h1-8H,9-21H2,(H,33,38)(H,34,39)(H,40,41)(H,42,43)(H,44,45)(H2,31,46,47)(H2,32,48,49).
What are the key properties of 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl]amino]acetic acid?
2-[bis[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl]amino]acetic acid has a molecular weight of 757.84 g/mol, XLogP of -2.84, 24 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 11115351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).