N-(1,3-benzodioxol-5-yl)-2-[(1S)-1-[[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxamide

C23H30N4O7 — CID 66548860

IUPACN-(1,3-benzodioxol-5-yl)-2-[(1S)-1-[[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)N[C@H](c1nc(C(=O)Nc2ccc3c(c2)OCO3)co1)C(C)C
InChIInChI=1S/C23H30N4O7/c1-4-5-6-15(10-27(31)12-28)21(29)26-20(14(2)3)23-25-17(11-32-23)22(30)24-16-7-8-18-19(9-16)34-13-33-18/h7-9,11-12,14-15,20,31H,4-6,10,13H2,1-3H3,(H,24,30)(H,26,29)/t15-,20+/m1/s1
InChIKeyIHBNEZQRWFGSDB-QRWLVFNGSA-N
MW474.51 g/mol
LogP3.12
Rot. Bonds12

About N-(1,3-benzodioxol-5-yl)-2-[(1S)-1-[[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxamide

N-(1,3-benzodioxol-5-yl)-2-[(1S)-1-[[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxamide (PubChem CID 66548860) has the molecular formula C23H30N4O7 and a molecular weight of 474.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(1S)-1-[[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(1S)-1-[[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxamide
PubChem CID66548860
Molecular FormulaC23H30N4O7
Molecular Weight474.51 g/mol
Exact Mass474.21
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(1S)-1-[[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)N[C@H](c1nc(C(=O)Nc2ccc3c(c2)OCO3)co1)C(C)C
InChIInChI=1S/C23H30N4O7/c1-4-5-6-15(10-27(31)12-28)21(29)26-20(14(2)3)23-25-17(11-32-23)22(30)24-16-7-8-18-19(9-16)34-13-33-18/h7-9,11-12,14-15,20,31H,4-6,10,13H2,1-3H3,(H,24,30)(H,26,29)/t15-,20+/m1/s1
InChIKeyIHBNEZQRWFGSDB-QRWLVFNGSA-N
XLogP3.12
TPSA143.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

N~1~-(1,3-Benzodioxol-5-YL)-4-[5-methyl-4-(1-pyrrolidinylcarbonyl)-1,3-oxazol-2-YL]tetrahydro-1(2H)-pyridinecarboxamide
CID 71837576
5-(4-acetamidophenyl)-N-(1,3-benzodioxol-5-yl)-N-ethyl-2-piperidin-4-yl-1,3-oxazole-4-carboxamide
CID 142162383
N-(1,3-benzodioxol-5-yl)-2-pyrrolidin-2-yl-1,3-oxazole-4-carboxamide
CID 3522109
2-(1-aminobutyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide
CID 3553568
2-(1-amino-3-methylsulfanylpropyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide
CID 3592246
N-(1,3-benzodioxol-5-yl)-2-piperidin-3-yl-1,3-oxazole-4-carboxamide
CID 3611652
2-(1-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide
CID 3671190
2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide
CID 3674210
2-(1-amino-2-hydroxypropyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide
CID 3674321
N-(3,4-dimethoxyphenyl)-2-pyrrolidin-2-yl-1,3-oxazole-4-carboxamide
CID 3674328
2-(1-aminopropyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide
CID 3674662
2-(1-amino-3-methylbutyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide
CID 3682092

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(1S)-1-[[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(1S)-1-[[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxamide (CID 66548860) is N-(1,3-benzodioxol-5-yl)-2-[(1S)-1-[[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(1S)-1-[[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(1S)-1-[[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxamide is CCCC[C@H](CN(O)C=O)C(=O)N[C@H](c1nc(C(=O)Nc2ccc3c(c2)OCO3)co1)C(C)C.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(1S)-1-[[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxamide?
The InChIKey is IHBNEZQRWFGSDB-QRWLVFNGSA-N. The full InChI is InChI=1S/C23H30N4O7/c1-4-5-6-15(10-27(31)12-28)21(29)26-20(14(2)3)23-25-17(11-32-23)22(30)24-16-7-8-18-19(9-16)34-13-33-18/h7-9,11-12,14-15,20,31H,4-6,10,13H2,1-3H3,(H,24,30)(H,26,29)/t15-,20+/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(1S)-1-[[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-[(1S)-1-[[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxamide has a molecular weight of 474.51 g/mol, XLogP of 3.12, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(1S)-1-[[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 66548860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).