3-(ethylamino)-N-[3-hydroxy-4-[(5-methylthiophen-2-yl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide

C29H36N4O3S — CID 69374140

About 3-(ethylamino)-N-[3-hydroxy-4-[(5-methylthiophen-2-yl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide

3-(ethylamino)-N-[3-hydroxy-4-[(5-methylthiophen-2-yl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 69374140) has the molecular formula C29H36N4O3S and a molecular weight of 520.70 g/mol. Its IUPAC name is 3-(ethylamino)-N-[3-hydroxy-4-[(5-methylthiophen-2-yl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: 3-(ethylamino)-N-[3-hydroxy-4-[(5-methylthiophen-2-yl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 69374140
• Molecular Formula: C29H36N4O3S
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.25
• IUPAC Name: 3-(ethylamino)-N-[3-hydroxy-4-[(5-methylthiophen-2-yl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
• SMILES: CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)CNCc2ccc(C)s2)cc(N2CCCC2=O)c1
• InChI: InChI=1S/C29H36N4O3S/c1-3-31-23-15-22(16-24(17-23)33-13-7-10-28(33)35)29(36)32-26(14-21-8-5-4-6-9-21)27(34)19-30-18-25-12-11-20(2)37-25/h4-6,8-9,11-12,15-17,26-27,30-31,34H,3,7,10,13-14,18-19H2,1-2H3,(H,32,36)
• InChIKey: VMXJVAZZVWLWNP-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 93.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.70
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-N-[3-hydroxy-4-[(5-methylthiophen-2-yl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

The IUPAC name of 3-(ethylamino)-N-[3-hydroxy-4-[(5-methylthiophen-2-yl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide (CID 69374140) is 3-(ethylamino)-N-[3-hydroxy-4-[(5-methylthiophen-2-yl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide.

What is the SMILES notation for 3-(ethylamino)-N-[3-hydroxy-4-[(5-methylthiophen-2-yl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

The canonical SMILES for 3-(ethylamino)-N-[3-hydroxy-4-[(5-methylthiophen-2-yl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide is CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)CNCc2ccc(C)s2)cc(N2CCCC2=O)c1.

What is the InChIKey of 3-(ethylamino)-N-[3-hydroxy-4-[(5-methylthiophen-2-yl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

The InChIKey is VMXJVAZZVWLWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3S/c1-3-31-23-15-22(16-24(17-23)33-13-7-10-28(33)35)29(36)32-26(14-21-8-5-4-6-9-21)27(34)19-30-18-25-12-11-20(2)37-25/h4-6,8-9,11-12,15-17,26-27,30-31,34H,3,7,10,13-14,18-19H2,1-2H3,(H,32,36).

What are the key properties of 3-(ethylamino)-N-[3-hydroxy-4-[(5-methylthiophen-2-yl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

3-(ethylamino)-N-[3-hydroxy-4-[(5-methylthiophen-2-yl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 520.70 g/mol, XLogP of 4.11, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(ethylamino)-N-[3-hydroxy-4-[(5-methylthiophen-2-yl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 69374140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).