3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(2-methoxyethyl)benzene-1,3-dicarboxamide

C28H28N4O4S — CID 162351440

About 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(2-methoxyethyl)benzene-1,3-dicarboxamide

3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(2-methoxyethyl)benzene-1,3-dicarboxamide (PubChem CID 162351440) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(2-methoxyethyl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
• PubChem CID: 162351440
• Molecular Formula: C28H28N4O4S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.18
• IUPAC Name: 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
• SMILES: COCCNC(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc3scnc3c2)c1
• InChI: InChI=1S/C28H28N4O4S/c1-32(22-11-12-25-23(17-22)30-18-37-25)28(35)24(15-19-7-4-3-5-8-19)31-27(34)21-10-6-9-20(16-21)26(33)29-13-14-36-2/h3-12,16-18,24H,13-15H2,1-2H3,(H,29,33)(H,31,34)/t24-/m0/s1
• InChIKey: NAMPFHLTLGHGMG-DEOSSOPVSA-N
• XLogP: 3.68
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(2-methoxyethyl)benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(2-methoxyethyl)benzene-1,3-dicarboxamide (CID 162351440) is 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(2-methoxyethyl)benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(2-methoxyethyl)benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(2-methoxyethyl)benzene-1,3-dicarboxamide is COCCNC(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc3scnc3c2)c1.

What is the InChIKey of 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(2-methoxyethyl)benzene-1,3-dicarboxamide?

The InChIKey is NAMPFHLTLGHGMG-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-32(22-11-12-25-23(17-22)30-18-37-25)28(35)24(15-19-7-4-3-5-8-19)31-27(34)21-10-6-9-20(16-21)26(33)29-13-14-36-2/h3-12,16-18,24H,13-15H2,1-2H3,(H,29,33)(H,31,34)/t24-/m0/s1.

What are the key properties of 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(2-methoxyethyl)benzene-1,3-dicarboxamide?

3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(2-methoxyethyl)benzene-1,3-dicarboxamide has a molecular weight of 516.62 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(2-methoxyethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 162351440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).