2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-tert-butyl-4-(trifluoromethyl)pyrimidine-5-carboxamide

C19H29F3N6O4 — CID 87438282

IUPAC2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-tert-butyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)N(N)c1ncc(C(=O)NC(C)(C)C)c(C(F)(F)F)n1
InChIInChI=1S/C19H29F3N6O4/c1-5-6-7-8-12(10-27(32)11-29)16(31)28(23)17-24-9-13(14(25-17)19(20,21)22)15(30)26-18(2,3)4/h9,11-12,32H,5-8,10,23H2,1-4H3,(H,26,30)/t12-/m1/s1
InChIKeyROXMXEWAYICUPK-GFCCVEGCSA-N
MW462.47 g/mol
LogP2.27
Rot. Bonds10

About 2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-tert-butyl-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-tert-butyl-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 87438282) has the molecular formula C19H29F3N6O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is 2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-tert-butyl-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-tert-butyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID87438282
Molecular FormulaC19H29F3N6O4
Molecular Weight462.47 g/mol
Exact Mass462.22
IUPAC Name2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-tert-butyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)N(N)c1ncc(C(=O)NC(C)(C)C)c(C(F)(F)F)n1
InChIInChI=1S/C19H29F3N6O4/c1-5-6-7-8-12(10-27(32)11-29)16(31)28(23)17-24-9-13(14(25-17)19(20,21)22)15(30)26-18(2,3)4/h9,11-12,32H,5-8,10,23H2,1-4H3,(H,26,30)/t12-/m1/s1
InChIKeyROXMXEWAYICUPK-GFCCVEGCSA-N
XLogP2.27
TPSA141.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-tert-butyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-tert-butyl-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 87438282) is 2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-tert-butyl-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-tert-butyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-tert-butyl-4-(trifluoromethyl)pyrimidine-5-carboxamide is CCCCC[C@H](CN(O)C=O)C(=O)N(N)c1ncc(C(=O)NC(C)(C)C)c(C(F)(F)F)n1.
What is the InChIKey of 2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-tert-butyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is ROXMXEWAYICUPK-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H29F3N6O4/c1-5-6-7-8-12(10-27(32)11-29)16(31)28(23)17-24-9-13(14(25-17)19(20,21)22)15(30)26-18(2,3)4/h9,11-12,32H,5-8,10,23H2,1-4H3,(H,26,30)/t12-/m1/s1.
What are the key properties of 2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-tert-butyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-tert-butyl-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 462.47 g/mol, XLogP of 2.27, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-tert-butyl-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 87438282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).