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

C31H32N4O4S — CID 71463539

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

N-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 71463539) has the molecular formula C31H32N4O4S and a molecular weight of 556.69 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 71463539
• Molecular Formula: C31H32N4O4S
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.21
• IUPAC Name: N-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]-1-benzothiophene-2-carboxamide
• SMILES: CC(NC(=O)[C@@H](NC(=O)c1cc2ccccc2s1)C(C)C)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1
• InChI: InChI=1S/C31H32N4O4S/c1-19(2)29(35-30(38)27-17-23-10-4-5-13-26(23)40-27)31(39)34-20(3)25(36)18-33-28(37)16-21-9-8-11-22(15-21)24-12-6-7-14-32-24/h4-15,17,19-20,29H,16,18H2,1-3H3,(H,33,37)(H,34,39)(H,35,38)/t20?,29-/m0/s1
• InChIKey: PFAMJNJTHCSGJX-PRTIIRGTSA-N
• XLogP: 4.15
• TPSA: 117.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]-1-benzothiophene-2-carboxamide (CID 71463539) is N-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]-1-benzothiophene-2-carboxamide.

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

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

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

The InChIKey is PFAMJNJTHCSGJX-PRTIIRGTSA-N. The full InChI is InChI=1S/C31H32N4O4S/c1-19(2)29(35-30(38)27-17-23-10-4-5-13-26(23)40-27)31(39)34-20(3)25(36)18-33-28(37)16-21-9-8-11-22(15-21)24-12-6-7-14-32-24/h4-15,17,19-20,29H,16,18H2,1-3H3,(H,33,37)(H,34,39)(H,35,38)/t20?,29-/m0/s1.

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

N-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 556.69 g/mol, XLogP of 4.15, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71463539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).