2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-methylpropanamide

C27H31N5O3S — CID 54325897

About 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-methylpropanamide

2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-methylpropanamide (PubChem CID 54325897) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-methylpropanamide
• PubChem CID: 54325897
• Molecular Formula: C27H31N5O3S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.21
• IUPAC Name: 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-methylpropanamide
• SMILES: CC(C)(N)C(=O)N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
• InChI: InChI=1S/C27H31N5O3S/c1-27(2,28)25(34)29-21(15-17-16-36-23-10-6-3-7-19(17)23)24(33)31-13-11-18(12-14-31)32-22-9-5-4-8-20(22)30-26(32)35/h3-10,16,18,21H,11-15,28H2,1-2H3,(H,29,34)(H,30,35)/t21-/m1/s1
• InChIKey: SUXDRTKTFKUNAZ-OAQYLSRUSA-N
• XLogP: 3.17
• TPSA: 113.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-methylpropanamide?

The IUPAC name of 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-methylpropanamide (CID 54325897) is 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-methylpropanamide.

What is the SMILES notation for 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-methylpropanamide?

The canonical SMILES for 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-methylpropanamide is CC(C)(N)C(=O)N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.

What is the InChIKey of 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-methylpropanamide?

The InChIKey is SUXDRTKTFKUNAZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-27(2,28)25(34)29-21(15-17-16-36-23-10-6-3-7-19(17)23)24(33)31-13-11-18(12-14-31)32-22-9-5-4-8-20(22)30-26(32)35/h3-10,16,18,21H,11-15,28H2,1-2H3,(H,29,34)(H,30,35)/t21-/m1/s1.

What are the key properties of 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-methylpropanamide?

2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-methylpropanamide has a molecular weight of 505.64 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 54325897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).