methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-(4-oxo-4-phenylmethoxybutoxy)propan-2-yloxy]octanoate

C43H50F3N7O11 — CID 135967055

About methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-(4-oxo-4-phenylmethoxybutoxy)propan-2-yloxy]octanoate

methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-(4-oxo-4-phenylmethoxybutoxy)propan-2-yloxy]octanoate (PubChem CID 135967055) has the molecular formula C43H50F3N7O11 and a molecular weight of 897.90 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-(4-oxo-4-phenylmethoxybutoxy)propan-2-yloxy]octanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-(4-oxo-4-phenylmethoxybutoxy)propan-2-yloxy]octanoate
• PubChem CID: 135967055
• Molecular Formula: C43H50F3N7O11
• Molecular Weight: 897.90 g/mol
• Exact Mass: 897.35
• IUPAC Name: methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-(4-oxo-4-phenylmethoxybutoxy)propan-2-yloxy]octanoate
• SMILES: COC(=O)[C@H](CCC(=O)CCCOC(C)(C)OCCCC(=O)OCc1ccccc1)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C43H50F3N7O11/c1-26(2)36(56)51-41-50-35-34(38(58)52-41)48-29(23-47-35)24-53(40(60)43(44,45)46)30-17-15-28(16-18-30)37(57)49-32(39(59)61-5)20-19-31(54)13-9-21-63-42(3,4)64-22-10-14-33(55)62-25-27-11-7-6-8-12-27/h6-8,11-12,15-18,23,26,32H,9-10,13-14,19-22,24-25H2,1-5H3,(H,49,57)(H2,47,50,51,52,56,58)/t32-/m0/s1
• InChIKey: SIDJPPZYHWJAMH-YTTGMZPUSA-N
• XLogP: 5.10
• TPSA: 238.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.90
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-(4-oxo-4-phenylmethoxybutoxy)propan-2-yloxy]octanoate?

The IUPAC name of methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-(4-oxo-4-phenylmethoxybutoxy)propan-2-yloxy]octanoate (CID 135967055) is methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-(4-oxo-4-phenylmethoxybutoxy)propan-2-yloxy]octanoate.

What is the SMILES notation for methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-(4-oxo-4-phenylmethoxybutoxy)propan-2-yloxy]octanoate?

The canonical SMILES for methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-(4-oxo-4-phenylmethoxybutoxy)propan-2-yloxy]octanoate is COC(=O)[C@H](CCC(=O)CCCOC(C)(C)OCCCC(=O)OCc1ccccc1)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.

What is the InChIKey of methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-(4-oxo-4-phenylmethoxybutoxy)propan-2-yloxy]octanoate?

The InChIKey is SIDJPPZYHWJAMH-YTTGMZPUSA-N. The full InChI is InChI=1S/C43H50F3N7O11/c1-26(2)36(56)51-41-50-35-34(38(58)52-41)48-29(23-47-35)24-53(40(60)43(44,45)46)30-17-15-28(16-18-30)37(57)49-32(39(59)61-5)20-19-31(54)13-9-21-63-42(3,4)64-22-10-14-33(55)62-25-27-11-7-6-8-12-27/h6-8,11-12,15-18,23,26,32H,9-10,13-14,19-22,24-25H2,1-5H3,(H,49,57)(H2,47,50,51,52,56,58)/t32-/m0/s1.

What are the key properties of methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-(4-oxo-4-phenylmethoxybutoxy)propan-2-yloxy]octanoate?

methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-(4-oxo-4-phenylmethoxybutoxy)propan-2-yloxy]octanoate has a molecular weight of 897.90 g/mol, XLogP of 5.10, 23 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-(4-oxo-4-phenylmethoxybutoxy)propan-2-yloxy]octanoate is sourced from PubChem (CID 135967055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).