ditert-butyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3,3-difluoropentanedioate

C29H32F5N7O7 — CID 135501238

About ditert-butyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3,3-difluoropentanedioate

ditert-butyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3,3-difluoropentanedioate (PubChem CID 135501238) has the molecular formula C29H32F5N7O7 and a molecular weight of 685.61 g/mol. Its IUPAC name is ditert-butyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3,3-difluoropentanedioate.

Molecular Properties

• Compound Name: ditert-butyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3,3-difluoropentanedioate
• PubChem CID: 135501238
• Molecular Formula: C29H32F5N7O7
• Molecular Weight: 685.61 g/mol
• Exact Mass: 685.23
• IUPAC Name: ditert-butyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3,3-difluoropentanedioate
• SMILES: CC(C)(C)OC(=O)CC(F)(F)C(NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H32F5N7O7/c1-26(2,3)47-17(42)11-28(30,31)19(23(45)48-27(4,5)6)38-21(43)14-7-9-16(10-8-14)41(24(46)29(32,33)34)13-15-12-36-20-18(37-15)22(44)40-25(35)39-20/h7-10,12,19H,11,13H2,1-6H3,(H,38,43)(H3,35,36,39,40,44)
• InChIKey: SPOSXFGMDAEDMG-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 199.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.61
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3,3-difluoropentanedioate?

The IUPAC name of ditert-butyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3,3-difluoropentanedioate (CID 135501238) is ditert-butyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3,3-difluoropentanedioate.

What is the SMILES notation for ditert-butyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3,3-difluoropentanedioate?

The canonical SMILES for ditert-butyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3,3-difluoropentanedioate is CC(C)(C)OC(=O)CC(F)(F)C(NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3,3-difluoropentanedioate?

The InChIKey is SPOSXFGMDAEDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F5N7O7/c1-26(2,3)47-17(42)11-28(30,31)19(23(45)48-27(4,5)6)38-21(43)14-7-9-16(10-8-14)41(24(46)29(32,33)34)13-15-12-36-20-18(37-15)22(44)40-25(35)39-20/h7-10,12,19H,11,13H2,1-6H3,(H,38,43)(H3,35,36,39,40,44).

What are the key properties of ditert-butyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3,3-difluoropentanedioate?

ditert-butyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3,3-difluoropentanedioate has a molecular weight of 685.61 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3,3-difluoropentanedioate is sourced from PubChem (CID 135501238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).