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

C40H44N6O5S — CID 11320100

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

4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[4-(benzylsulfamoyl)phenyl]methyl]benzamide (PubChem CID 11320100) has the molecular formula C40H44N6O5S and a molecular weight of 720.90 g/mol. Its IUPAC name is 4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[4-(benzylsulfamoyl)phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[4-(benzylsulfamoyl)phenyl]methyl]benzamide
• PubChem CID: 11320100
• Molecular Formula: C40H44N6O5S
• Molecular Weight: 720.90 g/mol
• Exact Mass: 720.31
• IUPAC Name: 4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[4-(benzylsulfamoyl)phenyl]methyl]benzamide
• SMILES: C[C@H](Cc1cccc(CC(=O)NCc2ccc(C(=O)NCc3ccc(S(=O)(=O)NCc4ccccc4)cc3)cc2)c1)NC[C@H](O)c1ccc(N)nc1
• InChI: InChI=1S/C40H44N6O5S/c1-28(42-27-37(47)35-16-19-38(41)43-26-35)20-32-8-5-9-33(21-32)22-39(48)44-23-30-10-14-34(15-11-30)40(49)45-24-31-12-17-36(18-13-31)52(50,51)46-25-29-6-3-2-4-7-29/h2-19,21,26,28,37,42,46-47H,20,22-25,27H2,1H3,(H2,41,43)(H,44,48)(H,45,49)/t28-,37+/m1/s1
• InChIKey: DSKWHAJQQAFJOG-XOAACPPSSA-N
• XLogP: 4.19
• TPSA: 175.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.90
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[4-(benzylsulfamoyl)phenyl]methyl]benzamide (CID 11320100) is 4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[4-(benzylsulfamoyl)phenyl]methyl]benzamide.

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

The canonical SMILES for 4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[4-(benzylsulfamoyl)phenyl]methyl]benzamide is C[C@H](Cc1cccc(CC(=O)NCc2ccc(C(=O)NCc3ccc(S(=O)(=O)NCc4ccccc4)cc3)cc2)c1)NC[C@H](O)c1ccc(N)nc1.

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

The InChIKey is DSKWHAJQQAFJOG-XOAACPPSSA-N. The full InChI is InChI=1S/C40H44N6O5S/c1-28(42-27-37(47)35-16-19-38(41)43-26-35)20-32-8-5-9-33(21-32)22-39(48)44-23-30-10-14-34(15-11-30)40(49)45-24-31-12-17-36(18-13-31)52(50,51)46-25-29-6-3-2-4-7-29/h2-19,21,26,28,37,42,46-47H,20,22-25,27H2,1H3,(H2,41,43)(H,44,48)(H,45,49)/t28-,37+/m1/s1.

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

4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[4-(benzylsulfamoyl)phenyl]methyl]benzamide has a molecular weight of 720.90 g/mol, XLogP of 4.19, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[4-(benzylsulfamoyl)phenyl]methyl]benzamide is sourced from PubChem (CID 11320100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).