4-[[[2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(4-sulfamoylphenyl)methyl]benzamide

C33H38N6O5S — CID 11763562

About 4-[[[2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(4-sulfamoylphenyl)methyl]benzamide

4-[[[2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(4-sulfamoylphenyl)methyl]benzamide (PubChem CID 11763562) has the molecular formula C33H38N6O5S and a molecular weight of 630.77 g/mol. Its IUPAC name is 4-[[[2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(4-sulfamoylphenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-[[[2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(4-sulfamoylphenyl)methyl]benzamide
• PubChem CID: 11763562
• Molecular Formula: C33H38N6O5S
• Molecular Weight: 630.77 g/mol
• Exact Mass: 630.26
• IUPAC Name: 4-[[[2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(4-sulfamoylphenyl)methyl]benzamide
• SMILES: CC(Cc1cccc(CC(=O)NCc2ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)c1)NC[C@H](O)c1ccc(N)nc1
• InChI: InChI=1S/C33H38N6O5S/c1-22(36-21-30(40)28-11-14-31(34)37-20-28)15-25-3-2-4-26(16-25)17-32(41)38-18-23-5-9-27(10-6-23)33(42)39-19-24-7-12-29(13-8-24)45(35,43)44/h2-14,16,20,22,30,36,40H,15,17-19,21H2,1H3,(H2,34,37)(H,38,41)(H,39,42)(H2,35,43,44)/t22?,30-/m0/s1
• InChIKey: ZUYDFNIUGUJEQA-YBJSGSKQSA-N
• XLogP: 2.35
• TPSA: 189.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.77
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[[2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(4-sulfamoylphenyl)methyl]benzamide (CID 11763562) is 4-[[[2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(4-sulfamoylphenyl)methyl]benzamide.

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

The canonical SMILES for 4-[[[2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(4-sulfamoylphenyl)methyl]benzamide is CC(Cc1cccc(CC(=O)NCc2ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)c1)NC[C@H](O)c1ccc(N)nc1.

What is the InChIKey of 4-[[[2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(4-sulfamoylphenyl)methyl]benzamide?

The InChIKey is ZUYDFNIUGUJEQA-YBJSGSKQSA-N. The full InChI is InChI=1S/C33H38N6O5S/c1-22(36-21-30(40)28-11-14-31(34)37-20-28)15-25-3-2-4-26(16-25)17-32(41)38-18-23-5-9-27(10-6-23)33(42)39-19-24-7-12-29(13-8-24)45(35,43)44/h2-14,16,20,22,30,36,40H,15,17-19,21H2,1H3,(H2,34,37)(H,38,41)(H,39,42)(H2,35,43,44)/t22?,30-/m0/s1.

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

4-[[[2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(4-sulfamoylphenyl)methyl]benzamide has a molecular weight of 630.77 g/mol, XLogP of 2.35, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(4-sulfamoylphenyl)methyl]benzamide is sourced from PubChem (CID 11763562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).