benzyl (2S)-2-[[2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-2-(difluoromethoxysulfanyl)acetyl]amino]-4-methylpentanoate

C26H36F4N4O8S — CID 144576374

About benzyl (2S)-2-[[2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-2-(difluoromethoxysulfanyl)acetyl]amino]-4-methylpentanoate

benzyl (2S)-2-[[2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-2-(difluoromethoxysulfanyl)acetyl]amino]-4-methylpentanoate (PubChem CID 144576374) has the molecular formula C26H36F4N4O8S and a molecular weight of 640.65 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-2-(difluoromethoxysulfanyl)acetyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-2-(difluoromethoxysulfanyl)acetyl]amino]-4-methylpentanoate
• PubChem CID: 144576374
• Molecular Formula: C26H36F4N4O8S
• Molecular Weight: 640.65 g/mol
• Exact Mass: 640.22
• IUPAC Name: benzyl (2S)-2-[[2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-2-(difluoromethoxysulfanyl)acetyl]amino]-4-methylpentanoate
• SMILES: CC(C)C[C@H](NC(=O)C(NC(=O)[C@H](COC(F)F)NC(=O)CN1CCOCC1)SOC(F)F)C(=O)OCc1ccccc1
• InChI: InChI=1S/C26H36F4N4O8S/c1-16(2)12-18(24(38)40-14-17-6-4-3-5-7-17)32-22(37)23(43-42-26(29)30)33-21(36)19(15-41-25(27)28)31-20(35)13-34-8-10-39-11-9-34/h3-7,16,18-19,23,25-26H,8-15H2,1-2H3,(H,31,35)(H,32,37)(H,33,36)/t18-,19-,23?/m0/s1
• InChIKey: TWOZIEFRVJOVSC-GVLQVIKUSA-N
• XLogP: 1.65
• TPSA: 144.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.65
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-2-(difluoromethoxysulfanyl)acetyl]amino]-4-methylpentanoate?

The IUPAC name of benzyl (2S)-2-[[2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-2-(difluoromethoxysulfanyl)acetyl]amino]-4-methylpentanoate (CID 144576374) is benzyl (2S)-2-[[2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-2-(difluoromethoxysulfanyl)acetyl]amino]-4-methylpentanoate.

What is the SMILES notation for benzyl (2S)-2-[[2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-2-(difluoromethoxysulfanyl)acetyl]amino]-4-methylpentanoate?

The canonical SMILES for benzyl (2S)-2-[[2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-2-(difluoromethoxysulfanyl)acetyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)C(NC(=O)[C@H](COC(F)F)NC(=O)CN1CCOCC1)SOC(F)F)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-2-(difluoromethoxysulfanyl)acetyl]amino]-4-methylpentanoate?

The InChIKey is TWOZIEFRVJOVSC-GVLQVIKUSA-N. The full InChI is InChI=1S/C26H36F4N4O8S/c1-16(2)12-18(24(38)40-14-17-6-4-3-5-7-17)32-22(37)23(43-42-26(29)30)33-21(36)19(15-41-25(27)28)31-20(35)13-34-8-10-39-11-9-34/h3-7,16,18-19,23,25-26H,8-15H2,1-2H3,(H,31,35)(H,32,37)(H,33,36)/t18-,19-,23?/m0/s1.

What are the key properties of benzyl (2S)-2-[[2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-2-(difluoromethoxysulfanyl)acetyl]amino]-4-methylpentanoate?

benzyl (2S)-2-[[2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-2-(difluoromethoxysulfanyl)acetyl]amino]-4-methylpentanoate has a molecular weight of 640.65 g/mol, XLogP of 1.65, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-2-(difluoromethoxysulfanyl)acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 144576374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).