methyl 2-amino-4-[(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-2-ylbutanoyl]amino]pentanoyl]benzoate

C26H34N2O6S — CID 142641713

About methyl 2-amino-4-[(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-2-ylbutanoyl]amino]pentanoyl]benzoate

methyl 2-amino-4-[(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-2-ylbutanoyl]amino]pentanoyl]benzoate (PubChem CID 142641713) has the molecular formula C26H34N2O6S and a molecular weight of 502.63 g/mol. Its IUPAC name is methyl 2-amino-4-[(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-2-ylbutanoyl]amino]pentanoyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-amino-4-[(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-2-ylbutanoyl]amino]pentanoyl]benzoate
• PubChem CID: 142641713
• Molecular Formula: C26H34N2O6S
• Molecular Weight: 502.63 g/mol
• Exact Mass: 502.21
• IUPAC Name: methyl 2-amino-4-[(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-2-ylbutanoyl]amino]pentanoyl]benzoate
• SMILES: COC(=O)c1ccc(C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)OC(C)(C)C)c2cccs2)cc1N
• InChI: InChI=1S/C26H34N2O6S/c1-15(2)12-20(23(30)16-9-10-17(19(27)13-16)25(32)33-6)28-24(31)18(21-8-7-11-35-21)14-22(29)34-26(3,4)5/h7-11,13,15,18,20H,12,14,27H2,1-6H3,(H,28,31)/t18-,20-/m0/s1
• InChIKey: XYIAXCVGMXBIAJ-ICSRJNTNSA-N
• XLogP: 4.35
• TPSA: 124.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.63
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-2-ylbutanoyl]amino]pentanoyl]benzoate?

The IUPAC name of methyl 2-amino-4-[(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-2-ylbutanoyl]amino]pentanoyl]benzoate (CID 142641713) is methyl 2-amino-4-[(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-2-ylbutanoyl]amino]pentanoyl]benzoate.

What is the SMILES notation for methyl 2-amino-4-[(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-2-ylbutanoyl]amino]pentanoyl]benzoate?

The canonical SMILES for methyl 2-amino-4-[(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-2-ylbutanoyl]amino]pentanoyl]benzoate is COC(=O)c1ccc(C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)OC(C)(C)C)c2cccs2)cc1N.

What is the InChIKey of methyl 2-amino-4-[(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-2-ylbutanoyl]amino]pentanoyl]benzoate?

The InChIKey is XYIAXCVGMXBIAJ-ICSRJNTNSA-N. The full InChI is InChI=1S/C26H34N2O6S/c1-15(2)12-20(23(30)16-9-10-17(19(27)13-16)25(32)33-6)28-24(31)18(21-8-7-11-35-21)14-22(29)34-26(3,4)5/h7-11,13,15,18,20H,12,14,27H2,1-6H3,(H,28,31)/t18-,20-/m0/s1.

What are the key properties of methyl 2-amino-4-[(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-2-ylbutanoyl]amino]pentanoyl]benzoate?

methyl 2-amino-4-[(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-2-ylbutanoyl]amino]pentanoyl]benzoate has a molecular weight of 502.63 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-amino-4-[(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-2-ylbutanoyl]amino]pentanoyl]benzoate is sourced from PubChem (CID 142641713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).