ethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]butanoate

C22H30N6O6S2 — CID 140536433

About ethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]butanoate

ethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]butanoate (PubChem CID 140536433) has the molecular formula C22H30N6O6S2 and a molecular weight of 538.65 g/mol. Its IUPAC name is ethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]butanoate.

Molecular Properties

• Compound Name: ethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]butanoate
• PubChem CID: 140536433
• Molecular Formula: C22H30N6O6S2
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.17
• IUPAC Name: ethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]butanoate
• SMILES: CCOC(=O)[C@@H](NC(=O)[C@H](C(C)C)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1)C(C)C
• InChI: InChI=1S/C22H30N6O6S2/c1-6-33-21(30)18(12(2)3)25-20(29)19(13(4)5)28-10-14(26-27-28)11-34-15-7-8-16-17(9-15)35-22(24-16)36(23,31)32/h7-10,12-13,18-19H,6,11H2,1-5H3,(H,25,29)(H2,23,31,32)/t18-,19-/m0/s1
• InChIKey: KGRVKYCXPMNWSI-OALUTQOASA-N
• XLogP: 2.02
• TPSA: 168.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]butanoate?

The IUPAC name of ethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]butanoate (CID 140536433) is ethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]butanoate.

What is the SMILES notation for ethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]butanoate?

The canonical SMILES for ethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]butanoate is CCOC(=O)[C@@H](NC(=O)[C@H](C(C)C)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1)C(C)C.

What is the InChIKey of ethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]butanoate?

The InChIKey is KGRVKYCXPMNWSI-OALUTQOASA-N. The full InChI is InChI=1S/C22H30N6O6S2/c1-6-33-21(30)18(12(2)3)25-20(29)19(13(4)5)28-10-14(26-27-28)11-34-15-7-8-16-17(9-15)35-22(24-16)36(23,31)32/h7-10,12-13,18-19H,6,11H2,1-5H3,(H,25,29)(H2,23,31,32)/t18-,19-/m0/s1.

What are the key properties of ethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]butanoate?

ethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]butanoate has a molecular weight of 538.65 g/mol, XLogP of 2.02, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]butanoate is sourced from PubChem (CID 140536433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).