(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid

C22H20F3N7O7 — CID 136950036

About (4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid

(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 136950036) has the molecular formula C22H20F3N7O7 and a molecular weight of 551.44 g/mol. Its IUPAC name is (4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid
• PubChem CID: 136950036
• Molecular Formula: C22H20F3N7O7
• Molecular Weight: 551.44 g/mol
• Exact Mass: 551.14
• IUPAC Name: (4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid
• SMILES: COC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C22H20F3N7O7/c1-39-19(37)13(6-7-14(33)34)29-17(35)10-2-4-12(5-3-10)32(20(38)22(23,24)25)9-11-8-27-16-15(28-11)18(36)31-21(26)30-16/h2-5,8,13H,6-7,9H2,1H3,(H,29,35)(H,33,34)(H3,26,27,30,31,36)/t13-/m0/s1
• InChIKey: FPELGUNSPPQBOH-ZDUSSCGKSA-N
• XLogP: 0.53
• TPSA: 210.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.44
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid (CID 136950036) is (4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid is COC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.

What is the InChIKey of (4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid?

The InChIKey is FPELGUNSPPQBOH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20F3N7O7/c1-39-19(37)13(6-7-14(33)34)29-17(35)10-2-4-12(5-3-10)32(20(38)22(23,24)25)9-11-8-27-16-15(28-11)18(36)31-21(26)30-16/h2-5,8,13H,6-7,9H2,1H3,(H,29,35)(H,33,34)(H3,26,27,30,31,36)/t13-/m0/s1.

What are the key properties of (4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid?

(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 551.44 g/mol, XLogP of 0.53, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 136950036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).