methyl (2R)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate

C41H56F3N9O12 — CID 135967047

About methyl (2R)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate

methyl (2R)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate (PubChem CID 135967047) has the molecular formula C41H56F3N9O12 and a molecular weight of 923.94 g/mol. Its IUPAC name is methyl (2R)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate
• PubChem CID: 135967047
• Molecular Formula: C41H56F3N9O12
• Molecular Weight: 923.94 g/mol
• Exact Mass: 923.40
• IUPAC Name: methyl (2R)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate
• SMILES: COC(=O)[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)OC(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/C41H56F3N9O12/c1-25(2)33(55)51-38-50-32-31(35(57)52-38)48-27(23-47-32)24-53(37(59)41(42,43)44)28-11-9-26(10-12-28)34(56)49-29(36(58)61-6)13-14-30(54)45-15-7-17-62-19-21-64-22-20-63-18-8-16-46-39(60)65-40(3,4)5/h9-12,23,25,29H,7-8,13-22,24H2,1-6H3,(H,45,54)(H,46,60)(H,49,56)(H2,47,50,51,52,55,57)/t29-/m1/s1
• InChIKey: SKRPLIFWRXQGAS-GDLZYMKVSA-N
• XLogP: 2.93
• TPSA: 271.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.94
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate?

The IUPAC name of methyl (2R)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate (CID 135967047) is methyl (2R)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate.

What is the SMILES notation for methyl (2R)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate?

The canonical SMILES for methyl (2R)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate is COC(=O)[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)OC(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 (2R)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate?

The InChIKey is SKRPLIFWRXQGAS-GDLZYMKVSA-N. The full InChI is InChI=1S/C41H56F3N9O12/c1-25(2)33(55)51-38-50-32-31(35(57)52-38)48-27(23-47-32)24-53(37(59)41(42,43)44)28-11-9-26(10-12-28)34(56)49-29(36(58)61-6)13-14-30(54)45-15-7-17-62-19-21-64-22-20-63-18-8-16-46-39(60)65-40(3,4)5/h9-12,23,25,29H,7-8,13-22,24H2,1-6H3,(H,45,54)(H,46,60)(H,49,56)(H2,47,50,51,52,55,57)/t29-/m1/s1.

What are the key properties of methyl (2R)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate?

methyl (2R)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate has a molecular weight of 923.94 g/mol, XLogP of 2.93, 25 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate is sourced from PubChem (CID 135967047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).