methyl (2S)-3-acetyloxy-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[[[2-(2-methoxyethoxy)acetyl]amino]methyl]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate

C31H46N4O10SSi — CID 170970198

About methyl (2S)-3-acetyloxy-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[[[2-(2-methoxyethoxy)acetyl]amino]methyl]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate

methyl (2S)-3-acetyloxy-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[[[2-(2-methoxyethoxy)acetyl]amino]methyl]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate (PubChem CID 170970198) has the molecular formula C31H46N4O10SSi and a molecular weight of 694.88 g/mol. Its IUPAC name is methyl (2S)-3-acetyloxy-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[[[2-(2-methoxyethoxy)acetyl]amino]methyl]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-acetyloxy-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[[[2-(2-methoxyethoxy)acetyl]amino]methyl]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate
• PubChem CID: 170970198
• Molecular Formula: C31H46N4O10SSi
• Molecular Weight: 694.88 g/mol
• Exact Mass: 694.27
• IUPAC Name: methyl (2S)-3-acetyloxy-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[[[2-(2-methoxyethoxy)acetyl]amino]methyl]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate
• SMILES: COCCOCC(=O)NCc1ccc(-c2nc(C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](COC(C)=O)C(=O)OC)cs2)cc1
• InChI: InChI=1S/C31H46N4O10SSi/c1-20(36)44-16-24(30(40)42-6)34-27(38)23(17-45-47(7,8)31(2,3)4)33-28(39)25-19-46-29(35-25)22-11-9-21(10-12-22)15-32-26(37)18-43-14-13-41-5/h9-12,19,23-24H,13-18H2,1-8H3,(H,32,37)(H,33,39)(H,34,38)/t23-,24-/m0/s1
• InChIKey: QYDXPBZAMCWJAA-ZEQRLZLVSA-N
• XLogP: 2.43
• TPSA: 180.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.88
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-acetyloxy-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[[[2-(2-methoxyethoxy)acetyl]amino]methyl]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-acetyloxy-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[[[2-(2-methoxyethoxy)acetyl]amino]methyl]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate (CID 170970198) is methyl (2S)-3-acetyloxy-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[[[2-(2-methoxyethoxy)acetyl]amino]methyl]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-acetyloxy-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[[[2-(2-methoxyethoxy)acetyl]amino]methyl]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-acetyloxy-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[[[2-(2-methoxyethoxy)acetyl]amino]methyl]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate is COCCOCC(=O)NCc1ccc(-c2nc(C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](COC(C)=O)C(=O)OC)cs2)cc1.

What is the InChIKey of methyl (2S)-3-acetyloxy-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[[[2-(2-methoxyethoxy)acetyl]amino]methyl]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate?

The InChIKey is QYDXPBZAMCWJAA-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H46N4O10SSi/c1-20(36)44-16-24(30(40)42-6)34-27(38)23(17-45-47(7,8)31(2,3)4)33-28(39)25-19-46-29(35-25)22-11-9-21(10-12-22)15-32-26(37)18-43-14-13-41-5/h9-12,19,23-24H,13-18H2,1-8H3,(H,32,37)(H,33,39)(H,34,38)/t23-,24-/m0/s1.

What are the key properties of methyl (2S)-3-acetyloxy-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[[[2-(2-methoxyethoxy)acetyl]amino]methyl]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate?

methyl (2S)-3-acetyloxy-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[[[2-(2-methoxyethoxy)acetyl]amino]methyl]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate has a molecular weight of 694.88 g/mol, XLogP of 2.43, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-acetyloxy-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[[[2-(2-methoxyethoxy)acetyl]amino]methyl]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 170970198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).