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

C36H45F3N8O9 — CID 135967054

About methyl (2S)-8-[1-(2-aminoethoxy)cyclopentyl]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-[1-(2-aminoethoxy)cyclopentyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate (PubChem CID 135967054) has the molecular formula C36H45F3N8O9 and a molecular weight of 790.80 g/mol. Its IUPAC name is methyl (2S)-8-[1-(2-aminoethoxy)cyclopentyl]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-[1-(2-aminoethoxy)cyclopentyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate
• PubChem CID: 135967054
• Molecular Formula: C36H45F3N8O9
• Molecular Weight: 790.80 g/mol
• Exact Mass: 790.33
• IUPAC Name: methyl (2S)-8-[1-(2-aminoethoxy)cyclopentyl]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)CCCOC1(OCCN)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/C36H45F3N8O9/c1-21(2)29(49)45-34-44-28-27(31(51)46-34)42-23(19-41-28)20-47(33(53)36(37,38)39)24-10-8-22(9-11-24)30(50)43-26(32(52)54-3)13-12-25(48)7-6-17-55-35(56-18-16-40)14-4-5-15-35/h8-11,19,21,26H,4-7,12-18,20,40H2,1-3H3,(H,43,50)(H2,41,44,45,46,49,51)/t26-/m0/s1
• InChIKey: QQYAVMASINSRTK-SANMLTNESA-N
• XLogP: 3.07
• TPSA: 237.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.80
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[1-(2-aminoethoxy)cyclopentyl]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-[1-(2-aminoethoxy)cyclopentyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate (CID 135967054) is methyl (2S)-8-[1-(2-aminoethoxy)cyclopentyl]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-[1-(2-aminoethoxy)cyclopentyl]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-[1-(2-aminoethoxy)cyclopentyl]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)CCCOC1(OCCN)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)-8-[1-(2-aminoethoxy)cyclopentyl]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 QQYAVMASINSRTK-SANMLTNESA-N. The full InChI is InChI=1S/C36H45F3N8O9/c1-21(2)29(49)45-34-44-28-27(31(51)46-34)42-23(19-41-28)20-47(33(53)36(37,38)39)24-10-8-22(9-11-24)30(50)43-26(32(52)54-3)13-12-25(48)7-6-17-55-35(56-18-16-40)14-4-5-15-35/h8-11,19,21,26H,4-7,12-18,20,40H2,1-3H3,(H,43,50)(H2,41,44,45,46,49,51)/t26-/m0/s1.

What are the key properties of methyl (2S)-8-[1-(2-aminoethoxy)cyclopentyl]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-[1-(2-aminoethoxy)cyclopentyl]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 790.80 g/mol, XLogP of 3.07, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-8-[1-(2-aminoethoxy)cyclopentyl]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 135967054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).