[(2S)-3-acetyloxy-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl] (2S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxypropanoate

C39H46N4O9SSi — CID 176591917

About [(2S)-3-acetyloxy-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl] (2S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxypropanoate

[(2S)-3-acetyloxy-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl] (2S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxypropanoate (PubChem CID 176591917) has the molecular formula C39H46N4O9SSi and a molecular weight of 774.97 g/mol. Its IUPAC name is [(2S)-3-acetyloxy-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl] (2S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxypropanoate.

Molecular Properties

• Compound Name: [(2S)-3-acetyloxy-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl] (2S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxypropanoate
• PubChem CID: 176591917
• Molecular Formula: C39H46N4O9SSi
• Molecular Weight: 774.97 g/mol
• Exact Mass: 774.28
• IUPAC Name: [(2S)-3-acetyloxy-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl] (2S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxypropanoate
• SMILES: CC(=O)OC[C@H](NC(=O)c1csc(-c2cccc(NC(=O)OC(C)(C)C)c2)n1)C(=O)OC(=O)[C@@H](N)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C39H46N4O9SSi/c1-25(44)49-23-31(42-33(45)32-24-53-34(43-32)26-15-14-16-27(21-26)41-37(48)52-38(2,3)4)36(47)51-35(46)30(40)22-50-54(39(5,6)7,28-17-10-8-11-18-28)29-19-12-9-13-20-29/h8-21,24,30-31H,22-23,40H2,1-7H3,(H,41,48)(H,42,45)/t30-,31-/m0/s1
• InChIKey: CCSGEJLWNHXDLS-CONSDPRKSA-N
• XLogP: 4.79
• TPSA: 185.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.97
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-acetyloxy-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl] (2S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxypropanoate?

The IUPAC name of [(2S)-3-acetyloxy-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl] (2S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxypropanoate (CID 176591917) is [(2S)-3-acetyloxy-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl] (2S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxypropanoate.

What is the SMILES notation for [(2S)-3-acetyloxy-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl] (2S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxypropanoate?

The canonical SMILES for [(2S)-3-acetyloxy-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl] (2S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxypropanoate is CC(=O)OC[C@H](NC(=O)c1csc(-c2cccc(NC(=O)OC(C)(C)C)c2)n1)C(=O)OC(=O)[C@@H](N)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of [(2S)-3-acetyloxy-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl] (2S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxypropanoate?

The InChIKey is CCSGEJLWNHXDLS-CONSDPRKSA-N. The full InChI is InChI=1S/C39H46N4O9SSi/c1-25(44)49-23-31(42-33(45)32-24-53-34(43-32)26-15-14-16-27(21-26)41-37(48)52-38(2,3)4)36(47)51-35(46)30(40)22-50-54(39(5,6)7,28-17-10-8-11-18-28)29-19-12-9-13-20-29/h8-21,24,30-31H,22-23,40H2,1-7H3,(H,41,48)(H,42,45)/t30-,31-/m0/s1.

What are the key properties of [(2S)-3-acetyloxy-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl] (2S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxypropanoate?

[(2S)-3-acetyloxy-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl] (2S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxypropanoate has a molecular weight of 774.97 g/mol, XLogP of 4.79, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-acetyloxy-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl] (2S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxypropanoate is sourced from PubChem (CID 176591917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).