methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[1-(4-oxo-4-phenylmethoxybutoxy)cyclopentyl]oxyoctanoate

C45H52F3N7O11 — CID 135967049

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-[1-(4-oxo-4-phenylmethoxybutoxy)cyclopentyl]oxyoctanoate

methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[1-(4-oxo-4-phenylmethoxybutoxy)cyclopentyl]oxyoctanoate (PubChem CID 135967049) has the molecular formula C45H52F3N7O11 and a molecular weight of 923.94 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-[1-(4-oxo-4-phenylmethoxybutoxy)cyclopentyl]oxyoctanoate.

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-[1-(4-oxo-4-phenylmethoxybutoxy)cyclopentyl]oxyoctanoate
• PubChem CID: 135967049
• Molecular Formula: C45H52F3N7O11
• Molecular Weight: 923.94 g/mol
• Exact Mass: 923.37
• 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-[1-(4-oxo-4-phenylmethoxybutoxy)cyclopentyl]oxyoctanoate
• SMILES: COC(=O)[C@H](CCC(=O)CCCOC1(OCCCC(=O)OCc2ccccc2)CCCC1)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C45H52F3N7O11/c1-28(2)38(58)53-43-52-37-36(40(60)54-43)50-31(25-49-37)26-55(42(62)45(46,47)48)32-17-15-30(16-18-32)39(59)51-34(41(61)63-3)20-19-33(56)13-9-23-65-44(21-7-8-22-44)66-24-10-14-35(57)64-27-29-11-5-4-6-12-29/h4-6,11-12,15-18,25,28,34H,7-10,13-14,19-24,26-27H2,1-3H3,(H,51,59)(H2,49,52,53,54,58,60)/t34-/m0/s1
• InChIKey: FJFGOPDIQMAQGZ-UMSFTDKQSA-N
• XLogP: 5.63
• TPSA: 238.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.94
LogP ≤ 5	5.63
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-[1-(4-oxo-4-phenylmethoxybutoxy)cyclopentyl]oxyoctanoate?

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-[1-(4-oxo-4-phenylmethoxybutoxy)cyclopentyl]oxyoctanoate (CID 135967049) 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-[1-(4-oxo-4-phenylmethoxybutoxy)cyclopentyl]oxyoctanoate.

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-[1-(4-oxo-4-phenylmethoxybutoxy)cyclopentyl]oxyoctanoate?

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-[1-(4-oxo-4-phenylmethoxybutoxy)cyclopentyl]oxyoctanoate is COC(=O)[C@H](CCC(=O)CCCOC1(OCCCC(=O)OCc2ccccc2)CCCC1)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-[1-(4-oxo-4-phenylmethoxybutoxy)cyclopentyl]oxyoctanoate?

The InChIKey is FJFGOPDIQMAQGZ-UMSFTDKQSA-N. The full InChI is InChI=1S/C45H52F3N7O11/c1-28(2)38(58)53-43-52-37-36(40(60)54-43)50-31(25-49-37)26-55(42(62)45(46,47)48)32-17-15-30(16-18-32)39(59)51-34(41(61)63-3)20-19-33(56)13-9-23-65-44(21-7-8-22-44)66-24-10-14-35(57)64-27-29-11-5-4-6-12-29/h4-6,11-12,15-18,25,28,34H,7-10,13-14,19-24,26-27H2,1-3H3,(H,51,59)(H2,49,52,53,54,58,60)/t34-/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-[1-(4-oxo-4-phenylmethoxybutoxy)cyclopentyl]oxyoctanoate?

methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[1-(4-oxo-4-phenylmethoxybutoxy)cyclopentyl]oxyoctanoate has a molecular weight of 923.94 g/mol, XLogP of 5.63, 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-[1-(4-oxo-4-phenylmethoxybutoxy)cyclopentyl]oxyoctanoate is sourced from PubChem (CID 135967049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).