N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide

C32H34N4O4S — CID 71463537

About N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 71463537) has the molecular formula C32H34N4O4S and a molecular weight of 570.72 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 71463537
• Molecular Formula: C32H34N4O4S
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.23
• IUPAC Name: N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC(C)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1
• InChI: InChI=1S/C32H34N4O4S/c1-20(2)15-26(36-32(40)29-18-24-10-4-5-13-28(24)41-29)31(39)35-21(3)27(37)19-34-30(38)17-22-9-8-11-23(16-22)25-12-6-7-14-33-25/h4-14,16,18,20-21,26H,15,17,19H2,1-3H3,(H,34,38)(H,35,39)(H,36,40)/t21?,26-/m0/s1
• InChIKey: LWNYIRORDVHBPG-UQTORGHUSA-N
• XLogP: 4.54
• TPSA: 117.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide (CID 71463537) is N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC(C)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1.

What is the InChIKey of N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is LWNYIRORDVHBPG-UQTORGHUSA-N. The full InChI is InChI=1S/C32H34N4O4S/c1-20(2)15-26(36-32(40)29-18-24-10-4-5-13-28(24)41-29)31(39)35-21(3)27(37)19-34-30(38)17-22-9-8-11-23(16-22)25-12-6-7-14-33-25/h4-14,16,18,20-21,26H,15,17,19H2,1-3H3,(H,34,38)(H,35,39)(H,36,40)/t21?,26-/m0/s1.

What are the key properties of N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide?

N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 570.72 g/mol, XLogP of 4.54, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71463537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).