2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-1-pyrrolidin-2-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide

C30H34N6O3S — CID 87902645

About 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-1-pyrrolidin-2-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide

2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-1-pyrrolidin-2-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide (PubChem CID 87902645) has the molecular formula C30H34N6O3S and a molecular weight of 558.71 g/mol. Its IUPAC name is 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-1-pyrrolidin-2-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-1-pyrrolidin-2-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide
• PubChem CID: 87902645
• Molecular Formula: C30H34N6O3S
• Molecular Weight: 558.71 g/mol
• Exact Mass: 558.24
• IUPAC Name: 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-1-pyrrolidin-2-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide
• SMILES: CC(C)(N)C(=O)N[C@H](Cc1csc2ccccc12)C(=O)Nc1cn(C(C=O)(c2ccccc2)C2CCCN2)cn1
• InChI: InChI=1S/C30H34N6O3S/c1-29(2,31)28(39)34-23(15-20-17-40-24-12-7-6-11-22(20)24)27(38)35-26-16-36(19-33-26)30(18-37,25-13-8-14-32-25)21-9-4-3-5-10-21/h3-7,9-12,16-19,23,25,32H,8,13-15,31H2,1-2H3,(H,34,39)(H,35,38)/t23-,25?,30?/m1/s1
• InChIKey: FTKBLWYPPSHVJE-VPJFDSMJSA-N
• XLogP: 3.20
• TPSA: 131.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.71
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-1-pyrrolidin-2-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide?

The IUPAC name of 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-1-pyrrolidin-2-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide (CID 87902645) is 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-1-pyrrolidin-2-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide.

What is the SMILES notation for 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-1-pyrrolidin-2-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide?

The canonical SMILES for 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-1-pyrrolidin-2-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide is CC(C)(N)C(=O)N[C@H](Cc1csc2ccccc12)C(=O)Nc1cn(C(C=O)(c2ccccc2)C2CCCN2)cn1.

What is the InChIKey of 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-1-pyrrolidin-2-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide?

The InChIKey is FTKBLWYPPSHVJE-VPJFDSMJSA-N. The full InChI is InChI=1S/C30H34N6O3S/c1-29(2,31)28(39)34-23(15-20-17-40-24-12-7-6-11-22(20)24)27(38)35-26-16-36(19-33-26)30(18-37,25-13-8-14-32-25)21-9-4-3-5-10-21/h3-7,9-12,16-19,23,25,32H,8,13-15,31H2,1-2H3,(H,34,39)(H,35,38)/t23-,25?,30?/m1/s1.

What are the key properties of 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-1-pyrrolidin-2-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide?

2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-1-pyrrolidin-2-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide has a molecular weight of 558.71 g/mol, XLogP of 3.20, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-1-pyrrolidin-2-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 87902645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).