2-[2-[2-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]acetic acid

C20H32N10O12S4 — CID 10876514

IUPAC2-[2-[2-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]acetic acid
SMILESCn1nc(S(N)(=O)=O)s/c1=N\C(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C)CC(=O)O
InChIInChI=1S/C20H32N10O12S4/c1-27-17(43-19(25-27)45(21,37)38)23-13(31)9-29(11-15(33)34)3-5-41-7-8-42-6-4-30(12-16(35)36)10-14(32)24-18-28(2)26-20(44-18)46(22,39)40/h3-12H2,1-2H3,(H,33,34)(H,35,36)(H2,21,37,38)(H2,22,39,40)/b23-17-,24-18-
InChIKeyQQYZSCQKDDRJGS-BOYKQRMESA-N
MW732.80 g/mol
LogP-5.07
Rot. Bonds19

About 2-[2-[2-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]acetic acid

2-[2-[2-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]acetic acid (PubChem CID 10876514) has the molecular formula C20H32N10O12S4 and a molecular weight of 732.80 g/mol. Its IUPAC name is 2-[2-[2-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]acetic acid
PubChem CID10876514
Molecular FormulaC20H32N10O12S4
Molecular Weight732.80 g/mol
Exact Mass732.11
IUPAC Name2-[2-[2-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]acetic acid
SMILESCn1nc(S(N)(=O)=O)s/c1=N\C(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C)CC(=O)O
InChIInChI=1S/C20H32N10O12S4/c1-27-17(43-19(25-27)45(21,37)38)23-13(31)9-29(11-15(33)34)3-5-41-7-8-42-6-4-30(12-16(35)36)10-14(32)24-18-28(2)26-20(44-18)46(22,39)40/h3-12H2,1-2H3,(H,33,34)(H,35,36)(H2,21,37,38)(H2,22,39,40)/b23-17-,24-18-
InChIKeyQQYZSCQKDDRJGS-BOYKQRMESA-N
XLogP-5.07
TPSA314.36 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.80
LogP ≤ 5-5.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[2-[2-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]acetic acid (CID 10876514) is 2-[2-[2-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]acetic acid is Cn1nc(S(N)(=O)=O)s/c1=N\C(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C)CC(=O)O.
What is the InChIKey of 2-[2-[2-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]acetic acid?
The InChIKey is QQYZSCQKDDRJGS-BOYKQRMESA-N. The full InChI is InChI=1S/C20H32N10O12S4/c1-27-17(43-19(25-27)45(21,37)38)23-13(31)9-29(11-15(33)34)3-5-41-7-8-42-6-4-30(12-16(35)36)10-14(32)24-18-28(2)26-20(44-18)46(22,39)40/h3-12H2,1-2H3,(H,33,34)(H,35,36)(H2,21,37,38)(H2,22,39,40)/b23-17-,24-18-.
What are the key properties of 2-[2-[2-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]acetic acid?
2-[2-[2-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]acetic acid has a molecular weight of 732.80 g/mol, XLogP of -5.07, 19 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 10876514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).