N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(2-methoxypyrimidin-4-yl)benzamide

C22H29N5O5 — CID 145227927

IUPACN-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(2-methoxypyrimidin-4-yl)benzamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccnc(OC)n2)c1
InChIInChI=1S/C22H29N5O5/c1-3-4-5-7-18(13-27(31)15-28)21(30)25-14-24-20(29)17-9-6-8-16(12-17)19-10-11-23-22(26-19)32-2/h6,8-12,15,18,31H,3-5,7,13-14H2,1-2H3,(H,24,29)(H,25,30)/t18-/m1/s1
InChIKeyVSKHYENQVDBHGA-GOSISDBHSA-N
MW443.50 g/mol
LogP2.00
Rot. Bonds13

About N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(2-methoxypyrimidin-4-yl)benzamide

N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(2-methoxypyrimidin-4-yl)benzamide (PubChem CID 145227927) has the molecular formula C22H29N5O5 and a molecular weight of 443.50 g/mol. Its IUPAC name is N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(2-methoxypyrimidin-4-yl)benzamide.

Molecular Properties

Compound NameN-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(2-methoxypyrimidin-4-yl)benzamide
PubChem CID145227927
Molecular FormulaC22H29N5O5
Molecular Weight443.50 g/mol
Exact Mass443.22
IUPAC NameN-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(2-methoxypyrimidin-4-yl)benzamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccnc(OC)n2)c1
InChIInChI=1S/C22H29N5O5/c1-3-4-5-7-18(13-27(31)15-28)21(30)25-14-24-20(29)17-9-6-8-16(12-17)19-10-11-23-22(26-19)32-2/h6,8-12,15,18,31H,3-5,7,13-14H2,1-2H3,(H,24,29)(H,25,30)/t18-/m1/s1
InChIKeyVSKHYENQVDBHGA-GOSISDBHSA-N
XLogP2.00
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Pyrimidinecarboxamide,2-amino-6-(3-methylphenyl)-n-(2-pyridinylmethyl)-
CID 44520948
4-Pyrimidinecarboxamide,2-amino-6-(3-methylphenyl)-n-[(3-methyl-2-pyridinyl)methyl]-
CID 44520961
2-Isopropyl-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid (4-pyrimidin-5-yl-butyl)-amide
CID 13557486
N-(cyanomethyl)-3-(2-(4-morpholinophenylamino)pyrimidin-4-yl)benzamide
CID 25062765
4-[(4-Phenylpyrimidin-2-yl)amino]benzamide
CID 44627578
(S)-N,3-diethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)benzamide
CID 46886050
(S)-N-ethyl-3-methyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)benzamide
CID 46886533
N-[5-(hydroxycarbamoyl)-2-pyridyl]-3-methyl-2-phenyl-butanamide
CID 49769454
3-[[4-(2-aminopyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
CID 57398808
4-((1-butyl-3-(pyrimidin-2-yl)ureido)methyl)-N-hydroxybenzamide
CID 71732119
4-[(4-cyclopropyl-5-methylpyrimidin-2-yl)amino]-N-(2,6-dimethylphenyl)benzamide
CID 72724709
N-(2,6-dimethylphenyl)-4-[(4,5-dimethylpyrimidin-2-yl)amino]benzamide
CID 72724710

Frequently Asked Questions

What is the IUPAC name of N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(2-methoxypyrimidin-4-yl)benzamide?
The IUPAC name of N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(2-methoxypyrimidin-4-yl)benzamide (CID 145227927) is N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(2-methoxypyrimidin-4-yl)benzamide.
What is the SMILES notation for N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(2-methoxypyrimidin-4-yl)benzamide?
The canonical SMILES for N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(2-methoxypyrimidin-4-yl)benzamide is CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccnc(OC)n2)c1.
What is the InChIKey of N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(2-methoxypyrimidin-4-yl)benzamide?
The InChIKey is VSKHYENQVDBHGA-GOSISDBHSA-N. The full InChI is InChI=1S/C22H29N5O5/c1-3-4-5-7-18(13-27(31)15-28)21(30)25-14-24-20(29)17-9-6-8-16(12-17)19-10-11-23-22(26-19)32-2/h6,8-12,15,18,31H,3-5,7,13-14H2,1-2H3,(H,24,29)(H,25,30)/t18-/m1/s1.
What are the key properties of N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(2-methoxypyrimidin-4-yl)benzamide?
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(2-methoxypyrimidin-4-yl)benzamide has a molecular weight of 443.50 g/mol, XLogP of 2.00, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(2-methoxypyrimidin-4-yl)benzamide is sourced from PubChem (CID 145227927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).