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)cyclohexyl]oxyoctanoate

C46H54F3N7O11 — CID 135967062

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)cyclohexyl]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)cyclohexyl]oxyoctanoate (PubChem CID 135967062) has the molecular formula C46H54F3N7O11 and a molecular weight of 937.97 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)cyclohexyl]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)cyclohexyl]oxyoctanoate
• PubChem CID: 135967062
• Molecular Formula: C46H54F3N7O11
• Molecular Weight: 937.97 g/mol
• Exact Mass: 937.38
• 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)cyclohexyl]oxyoctanoate
• SMILES: COC(=O)[C@H](CCC(=O)CCCOC1(OCCCC(=O)OCc2ccccc2)CCCCC1)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C46H54F3N7O11/c1-29(2)39(59)54-44-53-38-37(41(61)55-44)51-32(26-50-38)27-56(43(63)46(47,48)49)33-18-16-31(17-19-33)40(60)52-35(42(62)64-3)21-20-34(57)14-10-24-66-45(22-8-5-9-23-45)67-25-11-15-36(58)65-28-30-12-6-4-7-13-30/h4,6-7,12-13,16-19,26,29,35H,5,8-11,14-15,20-25,27-28H2,1-3H3,(H,52,60)(H2,50,53,54,55,59,61)/t35-/m0/s1
• InChIKey: ZRCXZGMWVXQJIU-DHUJRADRSA-N
• XLogP: 6.02
• TPSA: 238.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.97
LogP ≤ 5	6.02
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)cyclohexyl]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)cyclohexyl]oxyoctanoate (CID 135967062) 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)cyclohexyl]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)cyclohexyl]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)cyclohexyl]oxyoctanoate is COC(=O)[C@H](CCC(=O)CCCOC1(OCCCC(=O)OCc2ccccc2)CCCCC1)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)cyclohexyl]oxyoctanoate?

The InChIKey is ZRCXZGMWVXQJIU-DHUJRADRSA-N. The full InChI is InChI=1S/C46H54F3N7O11/c1-29(2)39(59)54-44-53-38-37(41(61)55-44)51-32(26-50-38)27-56(43(63)46(47,48)49)33-18-16-31(17-19-33)40(60)52-35(42(62)64-3)21-20-34(57)14-10-24-66-45(22-8-5-9-23-45)67-25-11-15-36(58)65-28-30-12-6-4-7-13-30/h4,6-7,12-13,16-19,26,29,35H,5,8-11,14-15,20-25,27-28H2,1-3H3,(H,52,60)(H2,50,53,54,55,59,61)/t35-/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)cyclohexyl]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)cyclohexyl]oxyoctanoate has a molecular weight of 937.97 g/mol, XLogP of 6.02, 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)cyclohexyl]oxyoctanoate is sourced from PubChem (CID 135967062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).