3-(aminomethyl)-N-methyl-N-[1-[methyl-[1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide

C39H47N5O3S — CID 20827256

About 3-(aminomethyl)-N-methyl-N-[1-[methyl-[1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide

3-(aminomethyl)-N-methyl-N-[1-[methyl-[1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide (PubChem CID 20827256) has the molecular formula C39H47N5O3S and a molecular weight of 665.90 g/mol. Its IUPAC name is 3-(aminomethyl)-N-methyl-N-[1-[methyl-[1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-(aminomethyl)-N-methyl-N-[1-[methyl-[1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide
• PubChem CID: 20827256
• Molecular Formula: C39H47N5O3S
• Molecular Weight: 665.90 g/mol
• Exact Mass: 665.34
• IUPAC Name: 3-(aminomethyl)-N-methyl-N-[1-[methyl-[1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide
• SMILES: CN1CCCC1CCNC(=O)C(Cc1cccs1)N(C)C(=O)C(Cc1ccc(-c2ccccc2)cc1)N(C)C(=O)c1cccc(CN)c1
• InChI: InChI=1S/C39H47N5O3S/c1-42-22-8-14-33(42)20-21-41-37(45)35(26-34-15-9-23-48-34)43(2)39(47)36(44(3)38(46)32-13-7-10-29(24-32)27-40)25-28-16-18-31(19-17-28)30-11-5-4-6-12-30/h4-7,9-13,15-19,23-24,33,35-36H,8,14,20-22,25-27,40H2,1-3H3,(H,41,45)
• InChIKey: DHEZPUSGMPTSMY-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 98.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.90
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-methyl-N-[1-[methyl-[1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide?

The IUPAC name of 3-(aminomethyl)-N-methyl-N-[1-[methyl-[1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide (CID 20827256) is 3-(aminomethyl)-N-methyl-N-[1-[methyl-[1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide.

What is the SMILES notation for 3-(aminomethyl)-N-methyl-N-[1-[methyl-[1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide?

The canonical SMILES for 3-(aminomethyl)-N-methyl-N-[1-[methyl-[1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide is CN1CCCC1CCNC(=O)C(Cc1cccs1)N(C)C(=O)C(Cc1ccc(-c2ccccc2)cc1)N(C)C(=O)c1cccc(CN)c1.

What is the InChIKey of 3-(aminomethyl)-N-methyl-N-[1-[methyl-[1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide?

The InChIKey is DHEZPUSGMPTSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N5O3S/c1-42-22-8-14-33(42)20-21-41-37(45)35(26-34-15-9-23-48-34)43(2)39(47)36(44(3)38(46)32-13-7-10-29(24-32)27-40)25-28-16-18-31(19-17-28)30-11-5-4-6-12-30/h4-7,9-13,15-19,23-24,33,35-36H,8,14,20-22,25-27,40H2,1-3H3,(H,41,45).

What are the key properties of 3-(aminomethyl)-N-methyl-N-[1-[methyl-[1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide?

3-(aminomethyl)-N-methyl-N-[1-[methyl-[1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide has a molecular weight of 665.90 g/mol, XLogP of 5.23, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(aminomethyl)-N-methyl-N-[1-[methyl-[1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide is sourced from PubChem (CID 20827256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).