2-(2-phenylethenylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride

C29H47Cl2N5O6S — CID 70238308

About 2-(2-phenylethenylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride

2-(2-phenylethenylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride (PubChem CID 70238308) has the molecular formula C29H47Cl2N5O6S and a molecular weight of 664.70 g/mol. Its IUPAC name is 2-(2-phenylethenylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: 2-(2-phenylethenylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride
• PubChem CID: 70238308
• Molecular Formula: C29H47Cl2N5O6S
• Molecular Weight: 664.70 g/mol
• Exact Mass: 663.26
• IUPAC Name: 2-(2-phenylethenylsulfonylamino)-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)C=Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C29H45N5O6S.2ClH/c35-27(32-20-26(29(37)38)34-41(39,40)19-14-22-4-2-1-3-5-22)21-33-28(36)25(8-6-23-10-15-30-16-11-23)9-7-24-12-17-31-18-13-24;;/h1-5,14,19,23-26,30-31,34H,6-13,15-18,20-21H2,(H,32,35)(H,33,36)(H,37,38);2*1H
• InChIKey: NYUWQEWBHZOGSF-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 165.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.70
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(2-phenylethenylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride (CID 70238308) is 2-(2-phenylethenylsulfonylamino)-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-(2-phenylethenylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride?

The canonical SMILES for 2-(2-phenylethenylsulfonylamino)-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)C=Cc1ccccc1)C(=O)O.

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

The InChIKey is NYUWQEWBHZOGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N5O6S.2ClH/c35-27(32-20-26(29(37)38)34-41(39,40)19-14-22-4-2-1-3-5-22)21-33-28(36)25(8-6-23-10-15-30-16-11-23)9-7-24-12-17-31-18-13-24;;/h1-5,14,19,23-26,30-31,34H,6-13,15-18,20-21H2,(H,32,35)(H,33,36)(H,37,38);2*1H.

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

2-(2-phenylethenylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride has a molecular weight of 664.70 g/mol, XLogP of 2.28, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-phenylethenylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride is sourced from PubChem (CID 70238308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).