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

C35H41N5O4 — CID 22051230

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

4-[[[2-[3-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[2-(3-methoxyphenyl)ethyl]benzamide (PubChem CID 22051230) has the molecular formula C35H41N5O4 and a molecular weight of 595.74 g/mol. Its IUPAC name is 4-[[[2-[3-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[2-(3-methoxyphenyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[[[2-[3-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[2-(3-methoxyphenyl)ethyl]benzamide
• PubChem CID: 22051230
• Molecular Formula: C35H41N5O4
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.32
• IUPAC Name: 4-[[[2-[3-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[2-(3-methoxyphenyl)ethyl]benzamide
• SMILES: COc1cccc(CCNC(=O)c2ccc(CNC(=O)Cc3cccc(CC(C)NCC(O)c4ccc(N)nc4)c3)cc2)c1
• InChI: InChI=1S/C35H41N5O4/c1-24(38-23-32(41)30-13-14-33(36)39-22-30)17-27-6-3-7-28(18-27)20-34(42)40-21-26-9-11-29(12-10-26)35(43)37-16-15-25-5-4-8-31(19-25)44-2/h3-14,18-19,22,24,32,38,41H,15-17,20-21,23H2,1-2H3,(H2,36,39)(H,37,43)(H,40,42)
• InChIKey: HNWGNLQJXMHBEE-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 138.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[[2-[3-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[2-(3-methoxyphenyl)ethyl]benzamide (CID 22051230) is 4-[[[2-[3-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[2-(3-methoxyphenyl)ethyl]benzamide.

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

The canonical SMILES for 4-[[[2-[3-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[2-(3-methoxyphenyl)ethyl]benzamide is COc1cccc(CCNC(=O)c2ccc(CNC(=O)Cc3cccc(CC(C)NCC(O)c4ccc(N)nc4)c3)cc2)c1.

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

The InChIKey is HNWGNLQJXMHBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O4/c1-24(38-23-32(41)30-13-14-33(36)39-22-30)17-27-6-3-7-28(18-27)20-34(42)40-21-26-9-11-29(12-10-26)35(43)37-16-15-25-5-4-8-31(19-25)44-2/h3-14,18-19,22,24,32,38,41H,15-17,20-21,23H2,1-2H3,(H2,36,39)(H,37,43)(H,40,42).

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

4-[[[2-[3-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[2-(3-methoxyphenyl)ethyl]benzamide has a molecular weight of 595.74 g/mol, XLogP of 3.76, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-[3-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[2-(3-methoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 22051230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).