2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-(benzylsulfamoyl)phenyl]methyl]acetamide

C32H37N5O4S — CID 69114819

About 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-(benzylsulfamoyl)phenyl]methyl]acetamide

2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-(benzylsulfamoyl)phenyl]methyl]acetamide (PubChem CID 69114819) has the molecular formula C32H37N5O4S and a molecular weight of 587.75 g/mol. Its IUPAC name is 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-(benzylsulfamoyl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-(benzylsulfamoyl)phenyl]methyl]acetamide
• PubChem CID: 69114819
• Molecular Formula: C32H37N5O4S
• Molecular Weight: 587.75 g/mol
• Exact Mass: 587.26
• IUPAC Name: 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-(benzylsulfamoyl)phenyl]methyl]acetamide
• SMILES: C[C@H](Cc1cccc(CC(=O)NCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)c1)NC[C@@H](O)c1ccc(N)nc1
• InChI: InChI=1S/C32H37N5O4S/c1-23(34-22-30(38)28-12-15-31(33)35-21-28)16-26-8-5-9-27(17-26)18-32(39)36-19-25-10-13-29(14-11-25)42(40,41)37-20-24-6-3-2-4-7-24/h2-15,17,21,23,30,34,37-38H,16,18-20,22H2,1H3,(H2,33,35)(H,36,39)/t23-,30-/m1/s1
• InChIKey: VAQSZVIZVRBBHH-WVXBCFDCSA-N
• XLogP: 3.26
• TPSA: 146.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.75
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-(benzylsulfamoyl)phenyl]methyl]acetamide?

The IUPAC name of 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-(benzylsulfamoyl)phenyl]methyl]acetamide (CID 69114819) is 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-(benzylsulfamoyl)phenyl]methyl]acetamide.

What is the SMILES notation for 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-(benzylsulfamoyl)phenyl]methyl]acetamide?

The canonical SMILES for 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-(benzylsulfamoyl)phenyl]methyl]acetamide is C[C@H](Cc1cccc(CC(=O)NCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)c1)NC[C@@H](O)c1ccc(N)nc1.

What is the InChIKey of 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-(benzylsulfamoyl)phenyl]methyl]acetamide?

The InChIKey is VAQSZVIZVRBBHH-WVXBCFDCSA-N. The full InChI is InChI=1S/C32H37N5O4S/c1-23(34-22-30(38)28-12-15-31(33)35-21-28)16-26-8-5-9-27(17-26)18-32(39)36-19-25-10-13-29(14-11-25)42(40,41)37-20-24-6-3-2-4-7-24/h2-15,17,21,23,30,34,37-38H,16,18-20,22H2,1H3,(H2,33,35)(H,36,39)/t23-,30-/m1/s1.

What are the key properties of 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-(benzylsulfamoyl)phenyl]methyl]acetamide?

2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-(benzylsulfamoyl)phenyl]methyl]acetamide has a molecular weight of 587.75 g/mol, XLogP of 3.26, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-(benzylsulfamoyl)phenyl]methyl]acetamide is sourced from PubChem (CID 69114819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).