2-(1,3-benzothiazol-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride

C28H44Cl2N6O6S2 — CID 70238164

About 2-(1,3-benzothiazol-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride

2-(1,3-benzothiazol-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride (PubChem CID 70238164) has the molecular formula C28H44Cl2N6O6S2 and a molecular weight of 695.74 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride
• PubChem CID: 70238164
• Molecular Formula: C28H44Cl2N6O6S2
• Molecular Weight: 695.74 g/mol
• Exact Mass: 694.21
• IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride
• SMILES: Cl.Cl.O=C(CNC(=O)C(CCC1CCNCC1)CCC1CCNCC1)NCC(NS(=O)(=O)c1nc2ccccc2s1)C(=O)O
• InChI: InChI=1S/C28H42N6O6S2.2ClH/c35-25(31-17-23(27(37)38)34-42(39,40)28-33-22-3-1-2-4-24(22)41-28)18-32-26(36)21(7-5-19-9-13-29-14-10-19)8-6-20-11-15-30-16-12-20;;/h1-4,19-21,23,29-30,34H,5-18H2,(H,31,35)(H,32,36)(H,37,38);2*1H
• InChIKey: HQLFSIKIKIUXJH-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 178.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.74
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride?

The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride (CID 70238164) is 2-(1,3-benzothiazol-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride.

What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride?

The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride is Cl.Cl.O=C(CNC(=O)C(CCC1CCNCC1)CCC1CCNCC1)NCC(NS(=O)(=O)c1nc2ccccc2s1)C(=O)O.

What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride?

The InChIKey is HQLFSIKIKIUXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O6S2.2ClH/c35-25(31-17-23(27(37)38)34-42(39,40)28-33-22-3-1-2-4-24(22)41-28)18-32-26(36)21(7-5-19-9-13-29-14-10-19)8-6-20-11-15-30-16-12-20;;/h1-4,19-21,23,29-30,34H,5-18H2,(H,31,35)(H,32,36)(H,37,38);2*1H.

What are the key properties of 2-(1,3-benzothiazol-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride?

2-(1,3-benzothiazol-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride has a molecular weight of 695.74 g/mol, XLogP of 2.28, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride is sourced from PubChem (CID 70238164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).