5-O-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate

C26H28F3N7O7 — CID 136950037

IUPAC5-O-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
SMILESCCCCOC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC
InChIInChI=1S/C26H28F3N7O7/c1-3-4-11-43-18(37)10-9-17(23(40)42-2)33-21(38)14-5-7-16(8-6-14)36(24(41)26(27,28)29)13-15-12-31-20-19(32-15)22(39)35-25(30)34-20/h5-8,12,17H,3-4,9-11,13H2,1-2H3,(H,33,38)(H3,30,31,34,35,39)/t17-/m0/s1
InChIKeyAZKCJAHDQRSDIL-KRWDZBQOSA-N
MW607.55 g/mol
LogP1.79
Rot. Bonds12

About 5-O-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate

5-O-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate (PubChem CID 136950037) has the molecular formula C26H28F3N7O7 and a molecular weight of 607.55 g/mol. Its IUPAC name is 5-O-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Name5-O-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
PubChem CID136950037
Molecular FormulaC26H28F3N7O7
Molecular Weight607.55 g/mol
Exact Mass607.20
IUPAC Name5-O-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
SMILESCCCCOC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC
InChIInChI=1S/C26H28F3N7O7/c1-3-4-11-43-18(37)10-9-17(23(40)42-2)33-21(38)14-5-7-16(8-6-14)36(24(41)26(27,28)29)13-15-12-31-20-19(32-15)22(39)35-25(30)34-20/h5-8,12,17H,3-4,9-11,13H2,1-2H3,(H,33,38)(H3,30,31,34,35,39)/t17-/m0/s1
InChIKeyAZKCJAHDQRSDIL-KRWDZBQOSA-N
XLogP1.79
TPSA199.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.55
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-O-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-O-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate?
The IUPAC name of 5-O-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate (CID 136950037) is 5-O-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate.
What is the SMILES notation for 5-O-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate?
The canonical SMILES for 5-O-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate is CCCCOC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC.
What is the InChIKey of 5-O-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate?
The InChIKey is AZKCJAHDQRSDIL-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H28F3N7O7/c1-3-4-11-43-18(37)10-9-17(23(40)42-2)33-21(38)14-5-7-16(8-6-14)36(24(41)26(27,28)29)13-15-12-31-20-19(32-15)22(39)35-25(30)34-20/h5-8,12,17H,3-4,9-11,13H2,1-2H3,(H,33,38)(H3,30,31,34,35,39)/t17-/m0/s1.
What are the key properties of 5-O-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate?
5-O-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate has a molecular weight of 607.55 g/mol, XLogP of 1.79, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 136950037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).