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

C17H27N7O11S2 — CID 11060833

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
SMILESCn1nc(S(N)(=O)=O)s/c1=N\C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C17H27N7O11S2/c1-21-16(36-17(20-21)37(18,34)35)19-11(25)6-23(8-13(28)29)4-2-22(7-12(26)27)3-5-24(9-14(30)31)10-15(32)33/h2-10H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H2,18,34,35)/b19-16-
InChIKeyBUPGPOBWZWXNCY-MNDPQUGUSA-N
MW569.58 g/mol
LogP-4.20
Rot. Bonds17

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

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 11060833) has the molecular formula C17H27N7O11S2 and a molecular weight of 569.58 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
PubChem CID11060833
Molecular FormulaC17H27N7O11S2
Molecular Weight569.58 g/mol
Exact Mass569.12
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
SMILESCn1nc(S(N)(=O)=O)s/c1=N\C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C17H27N7O11S2/c1-21-16(36-17(20-21)37(18,34)35)19-11(25)6-23(8-13(28)29)4-2-22(7-12(26)27)3-5-24(9-14(30)31)10-15(32)33/h2-10H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H2,18,34,35)/b19-16-
InChIKeyBUPGPOBWZWXNCY-MNDPQUGUSA-N
XLogP-4.20
TPSA266.33 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.58
LogP ≤ 5-4.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 11060833) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid is Cn1nc(S(N)(=O)=O)s/c1=N\C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The InChIKey is BUPGPOBWZWXNCY-MNDPQUGUSA-N. The full InChI is InChI=1S/C17H27N7O11S2/c1-21-16(36-17(20-21)37(18,34)35)19-11(25)6-23(8-13(28)29)4-2-22(7-12(26)27)3-5-24(9-14(30)31)10-15(32)33/h2-10H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H2,18,34,35)/b19-16-.
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 569.58 g/mol, XLogP of -4.20, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 11060833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).