N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(4-methylpyrazol-1-yl)benzamide

C21H29N5O4 — CID 145227824

IUPACN-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(4-methylpyrazol-1-yl)benzamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-n2cc(C)cn2)c1
InChIInChI=1S/C21H29N5O4/c1-3-4-5-7-18(13-25(30)15-27)21(29)23-14-22-20(28)17-8-6-9-19(10-17)26-12-16(2)11-24-26/h6,8-12,15,18,30H,3-5,7,13-14H2,1-2H3,(H,22,28)(H,23,29)/t18-/m1/s1
InChIKeyPNHGGNMGADAUBF-GOSISDBHSA-N
MW415.49 g/mol
LogP2.03
Rot. Bonds12

About N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(4-methylpyrazol-1-yl)benzamide

N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(4-methylpyrazol-1-yl)benzamide (PubChem CID 145227824) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(4-methylpyrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(4-methylpyrazol-1-yl)benzamide
PubChem CID145227824
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC NameN-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(4-methylpyrazol-1-yl)benzamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-n2cc(C)cn2)c1
InChIInChI=1S/C21H29N5O4/c1-3-4-5-7-18(13-25(30)15-27)21(29)23-14-22-20(28)17-8-6-9-19(10-17)26-12-16(2)11-24-26/h6,8-12,15,18,30H,3-5,7,13-14H2,1-2H3,(H,22,28)(H,23,29)/t18-/m1/s1
InChIKeyPNHGGNMGADAUBF-GOSISDBHSA-N
XLogP2.03
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-(3,6-dimethoxypyridazin-4-yl)-N-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methyl]benzamide
CID 145227804
5-(3-ethylphenyl)-N-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methyl]furan-2-carboxamide
CID 144883941
1-benzofuran-2-yl N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]carbamate
CID 88849206
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-(3-propan-2-yloxyphenyl)furan-2-carboxamide
CID 118226212
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-(6-methoxy-2-pyridinyl)furan-2-carboxamide
CID 118225857
2-fluoro-N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(3-methoxyphenyl)benzamide
CID 154505330
2-[3-[5-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]propanoic acid
CID 118225719
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(phosphorosooxymethyl)phenyl]furan-2-carboxamide
CID 122699015
N-[(2S)-2-[[(6-fluoro-2-pyridinyl)amino]carbamoyl]heptyl]-N-hydroxyformamide
CID 87264014
3-(3-ethenylphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]benzamide
CID 145227985
5-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methoxybenzoic acid
CID 118226239
N-hydroxy-N-[(2S)-2-[(pyridin-2-ylamino)carbamoyl]heptyl]formamide
CID 23351789

Frequently Asked Questions

What is the IUPAC name of N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(4-methylpyrazol-1-yl)benzamide?
The IUPAC name of N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(4-methylpyrazol-1-yl)benzamide (CID 145227824) is N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(4-methylpyrazol-1-yl)benzamide.
What is the SMILES notation for N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(4-methylpyrazol-1-yl)benzamide?
The canonical SMILES for N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(4-methylpyrazol-1-yl)benzamide is CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-n2cc(C)cn2)c1.
What is the InChIKey of N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(4-methylpyrazol-1-yl)benzamide?
The InChIKey is PNHGGNMGADAUBF-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-3-4-5-7-18(13-25(30)15-27)21(29)23-14-22-20(28)17-8-6-9-19(10-17)26-12-16(2)11-24-26/h6,8-12,15,18,30H,3-5,7,13-14H2,1-2H3,(H,22,28)(H,23,29)/t18-/m1/s1.
What are the key properties of N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(4-methylpyrazol-1-yl)benzamide?
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(4-methylpyrazol-1-yl)benzamide has a molecular weight of 415.49 g/mol, XLogP of 2.03, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(4-methylpyrazol-1-yl)benzamide is sourced from PubChem (CID 145227824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).