5,5,5-trifluoro-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]pentanoic acid

C18H22F3N5O7 — CID 59897798

IUPAC5,5,5-trifluoro-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]pentanoic acid
SMILESO=C(O)CC(NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)C(O)C(F)(F)F
InChIInChI=1S/C18H22F3N5O7/c19-18(20,21)15(32)12(4-14(30)31)26-13(29)7-22-16(33)8-1-9(3-10(27)2-8)25-17-23-5-11(28)6-24-17/h1-3,11-12,15,27-28,32H,4-7H2,(H,22,33)(H,26,29)(H,30,31)(H2,23,24,25)
InChIKeySFKPJQSYHJGRDB-UHFFFAOYSA-N
MW477.40 g/mol
LogP-1.26
Rot. Bonds8

About 5,5,5-trifluoro-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]pentanoic acid

5,5,5-trifluoro-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]pentanoic acid (PubChem CID 59897798) has the molecular formula C18H22F3N5O7 and a molecular weight of 477.40 g/mol. Its IUPAC name is 5,5,5-trifluoro-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name5,5,5-trifluoro-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]pentanoic acid
PubChem CID59897798
Molecular FormulaC18H22F3N5O7
Molecular Weight477.40 g/mol
Exact Mass477.15
IUPAC Name5,5,5-trifluoro-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]pentanoic acid
SMILESO=C(O)CC(NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)C(O)C(F)(F)F
InChIInChI=1S/C18H22F3N5O7/c19-18(20,21)15(32)12(4-14(30)31)26-13(29)7-22-16(33)8-1-9(3-10(27)2-8)25-17-23-5-11(28)6-24-17/h1-3,11-12,15,27-28,32H,4-7H2,(H,22,33)(H,26,29)(H,30,31)(H2,23,24,25)
InChIKeySFKPJQSYHJGRDB-UHFFFAOYSA-N
XLogP-1.26
TPSA192.61 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.40
LogP ≤ 5-1.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 5,5,5-trifluoro-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]pentanoic acid?
The IUPAC name of 5,5,5-trifluoro-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]pentanoic acid (CID 59897798) is 5,5,5-trifluoro-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]pentanoic acid.
What is the SMILES notation for 5,5,5-trifluoro-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]pentanoic acid?
The canonical SMILES for 5,5,5-trifluoro-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]pentanoic acid is O=C(O)CC(NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)C(O)C(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]pentanoic acid?
The InChIKey is SFKPJQSYHJGRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O7/c19-18(20,21)15(32)12(4-14(30)31)26-13(29)7-22-16(33)8-1-9(3-10(27)2-8)25-17-23-5-11(28)6-24-17/h1-3,11-12,15,27-28,32H,4-7H2,(H,22,33)(H,26,29)(H,30,31)(H2,23,24,25).
What are the key properties of 5,5,5-trifluoro-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]pentanoic acid?
5,5,5-trifluoro-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]pentanoic acid has a molecular weight of 477.40 g/mol, XLogP of -1.26, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 59897798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).