methyl (2S)-8-[3,3-dimethyl-2-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate

C46H56F3N7O11 — CID 135967071

About methyl (2S)-8-[3,3-dimethyl-2-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate

methyl (2S)-8-[3,3-dimethyl-2-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate (PubChem CID 135967071) has the molecular formula C46H56F3N7O11 and a molecular weight of 939.99 g/mol. Its IUPAC name is methyl (2S)-8-[3,3-dimethyl-2-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate.

Molecular Properties

• Compound Name: methyl (2S)-8-[3,3-dimethyl-2-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate
• PubChem CID: 135967071
• Molecular Formula: C46H56F3N7O11
• Molecular Weight: 939.99 g/mol
• Exact Mass: 939.40
• IUPAC Name: methyl (2S)-8-[3,3-dimethyl-2-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate
• SMILES: COC(=O)[C@H](CCC(=O)CCCOC(C)(OCCCC(=O)OCc1ccccc1)C(C)(C)C)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C46H56F3N7O11/c1-28(2)38(59)54-43-53-37-36(40(61)55-43)51-31(25-50-37)26-56(42(63)46(47,48)49)32-19-17-30(18-20-32)39(60)52-34(41(62)64-7)22-21-33(57)15-11-23-66-45(6,44(3,4)5)67-24-12-16-35(58)65-27-29-13-9-8-10-14-29/h8-10,13-14,17-20,25,28,34H,11-12,15-16,21-24,26-27H2,1-7H3,(H,52,60)(H2,50,53,54,55,59,61)/t34-,45?/m0/s1
• InChIKey: WFTRENWEPDUOCX-KNHDVXGHSA-N
• XLogP: 6.12
• 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	939.99
LogP ≤ 5	6.12
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)-8-[3,3-dimethyl-2-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate?

The IUPAC name of methyl (2S)-8-[3,3-dimethyl-2-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate (CID 135967071) is methyl (2S)-8-[3,3-dimethyl-2-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate.

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

The canonical SMILES for methyl (2S)-8-[3,3-dimethyl-2-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate is COC(=O)[C@H](CCC(=O)CCCOC(C)(OCCCC(=O)OCc1ccccc1)C(C)(C)C)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)-8-[3,3-dimethyl-2-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate?

The InChIKey is WFTRENWEPDUOCX-KNHDVXGHSA-N. The full InChI is InChI=1S/C46H56F3N7O11/c1-28(2)38(59)54-43-53-37-36(40(61)55-43)51-31(25-50-37)26-56(42(63)46(47,48)49)32-19-17-30(18-20-32)39(60)52-34(41(62)64-7)22-21-33(57)15-11-23-66-45(6,44(3,4)5)67-24-12-16-35(58)65-27-29-13-9-8-10-14-29/h8-10,13-14,17-20,25,28,34H,11-12,15-16,21-24,26-27H2,1-7H3,(H,52,60)(H2,50,53,54,55,59,61)/t34-,45?/m0/s1.

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

methyl (2S)-8-[3,3-dimethyl-2-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate has a molecular weight of 939.99 g/mol, XLogP of 6.12, 23 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-8-[3,3-dimethyl-2-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate is sourced from PubChem (CID 135967071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).