ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]propanoate

C32H31N7O6S2 — CID 71216718

About ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]propanoate

ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]propanoate (PubChem CID 71216718) has the molecular formula C32H31N7O6S2 and a molecular weight of 673.78 g/mol. Its IUPAC name is ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]propanoate
• PubChem CID: 71216718
• Molecular Formula: C32H31N7O6S2
• Molecular Weight: 673.78 g/mol
• Exact Mass: 673.18
• IUPAC Name: ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]propanoate
• SMILES: CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1
• InChI: InChI=1S/C32H31N7O6S2/c1-2-44-31(41)27(15-21-17-34-25-11-7-6-10-24(21)25)35-30(40)28(14-20-8-4-3-5-9-20)39-18-22(37-38-39)19-45-23-12-13-26-29(16-23)46-32(36-26)47(33,42)43/h3-13,16-18,27-28,34H,2,14-15,19H2,1H3,(H,35,40)(H2,33,42,43)/t27-,28-/m0/s1
• InChIKey: ATDNAGZDHVMPJX-NSOVKSMOSA-N
• XLogP: 3.67
• TPSA: 184.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.78
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]propanoate?

The IUPAC name of ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]propanoate (CID 71216718) is ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]propanoate?

The canonical SMILES for ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]propanoate is CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1.

What is the InChIKey of ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]propanoate?

The InChIKey is ATDNAGZDHVMPJX-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H31N7O6S2/c1-2-44-31(41)27(15-21-17-34-25-11-7-6-10-24(21)25)35-30(40)28(14-20-8-4-3-5-9-20)39-18-22(37-38-39)19-45-23-12-13-26-29(16-23)46-32(36-26)47(33,42)43/h3-13,16-18,27-28,34H,2,14-15,19H2,1H3,(H,35,40)(H2,33,42,43)/t27-,28-/m0/s1.

What are the key properties of ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]propanoate?

ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]propanoate has a molecular weight of 673.78 g/mol, XLogP of 3.67, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]propanoate is sourced from PubChem (CID 71216718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).