N-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide

C36H48N4O5S — CID 20827545

About N-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide

N-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide (PubChem CID 20827545) has the molecular formula C36H48N4O5S and a molecular weight of 648.87 g/mol. Its IUPAC name is N-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide.

Molecular Properties

• Compound Name: N-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide
• PubChem CID: 20827545
• Molecular Formula: C36H48N4O5S
• Molecular Weight: 648.87 g/mol
• Exact Mass: 648.33
• IUPAC Name: N-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide
• SMILES: CN(C(=O)COCC1CCCN1)C(Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)C(Cc1cccs1)C(=O)NCC(C)(C)CO
• InChI: InChI=1S/C36H48N4O5S/c1-36(2,25-41)24-38-34(43)31(21-30-13-9-19-46-30)40(4)35(44)32(39(3)33(42)23-45-22-29-12-8-18-37-29)20-26-14-16-28(17-15-26)27-10-6-5-7-11-27/h5-7,9-11,13-17,19,29,31-32,37,41H,8,12,18,20-25H2,1-4H3,(H,38,43)
• InChIKey: NKCASXUUVSNJJG-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.87
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide?

The IUPAC name of N-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide (CID 20827545) is N-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide.

What is the SMILES notation for N-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide?

The canonical SMILES for N-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide is CN(C(=O)COCC1CCCN1)C(Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)C(Cc1cccs1)C(=O)NCC(C)(C)CO.

What is the InChIKey of N-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide?

The InChIKey is NKCASXUUVSNJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N4O5S/c1-36(2,25-41)24-38-34(43)31(21-30-13-9-19-46-30)40(4)35(44)32(39(3)33(42)23-45-22-29-12-8-18-37-29)20-26-14-16-28(17-15-26)27-10-6-5-7-11-27/h5-7,9-11,13-17,19,29,31-32,37,41H,8,12,18,20-25H2,1-4H3,(H,38,43).

What are the key properties of N-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide?

N-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide has a molecular weight of 648.87 g/mol, XLogP of 3.76, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide is sourced from PubChem (CID 20827545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).