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

C27H44Cl3N5O6S — CID 70238201

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

2-[(4-chlorophenyl)sulfonylamino]-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride (PubChem CID 70238201) has the molecular formula C27H44Cl3N5O6S and a molecular weight of 673.10 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonylamino]-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)sulfonylamino]-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride
• PubChem CID: 70238201
• Molecular Formula: C27H44Cl3N5O6S
• Molecular Weight: 673.10 g/mol
• Exact Mass: 671.21
• IUPAC Name: 2-[(4-chlorophenyl)sulfonylamino]-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)c1ccc(Cl)cc1)C(=O)O
• InChI: InChI=1S/C27H42ClN5O6S.2ClH/c28-22-5-7-23(8-6-22)40(38,39)33-24(27(36)37)17-31-25(34)18-32-26(35)21(3-1-19-9-13-29-14-10-19)4-2-20-11-15-30-16-12-20;;/h5-8,19-21,24,29-30,33H,1-4,9-18H2,(H,31,34)(H,32,35)(H,36,37);2*1H
• InChIKey: USSJXSFOXLEQOE-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 165.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.10
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(4-chlorophenyl)sulfonylamino]-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride (CID 70238201) is 2-[(4-chlorophenyl)sulfonylamino]-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-[(4-chlorophenyl)sulfonylamino]-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride?

The canonical SMILES for 2-[(4-chlorophenyl)sulfonylamino]-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)c1ccc(Cl)cc1)C(=O)O.

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

The InChIKey is USSJXSFOXLEQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42ClN5O6S.2ClH/c28-22-5-7-23(8-6-22)40(38,39)33-24(27(36)37)17-31-25(34)18-32-26(35)21(3-1-19-9-13-29-14-10-19)4-2-20-11-15-30-16-12-20;;/h5-8,19-21,24,29-30,33H,1-4,9-18H2,(H,31,34)(H,32,35)(H,36,37);2*1H.

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

2-[(4-chlorophenyl)sulfonylamino]-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride has a molecular weight of 673.10 g/mol, XLogP of 2.32, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)sulfonylamino]-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride is sourced from PubChem (CID 70238201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).