benzyl 2-(dimethylcarbamoyl)-4-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]butanoate

C22H33N3O6 — CID 87947779

IUPACbenzyl 2-(dimethylcarbamoyl)-4-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]butanoate
SMILESCCCCC(CN(O)C=O)C(=O)NCCC(C(=O)OCc1ccccc1)C(=O)N(C)C
InChIInChI=1S/C22H33N3O6/c1-4-5-11-18(14-25(30)16-26)20(27)23-13-12-19(21(28)24(2)3)22(29)31-15-17-9-7-6-8-10-17/h6-10,16,18-19,30H,4-5,11-15H2,1-3H3,(H,23,27)
InChIKeyDSWMYDALZHZCFV-UHFFFAOYSA-N
MW435.52 g/mol
LogP1.59
Rot. Bonds14

About benzyl 2-(dimethylcarbamoyl)-4-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]butanoate

benzyl 2-(dimethylcarbamoyl)-4-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]butanoate (PubChem CID 87947779) has the molecular formula C22H33N3O6 and a molecular weight of 435.52 g/mol. Its IUPAC name is benzyl 2-(dimethylcarbamoyl)-4-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]butanoate.

Molecular Properties

Compound Namebenzyl 2-(dimethylcarbamoyl)-4-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]butanoate
PubChem CID87947779
Molecular FormulaC22H33N3O6
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Namebenzyl 2-(dimethylcarbamoyl)-4-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]butanoate
SMILESCCCCC(CN(O)C=O)C(=O)NCCC(C(=O)OCc1ccccc1)C(=O)N(C)C
InChIInChI=1S/C22H33N3O6/c1-4-5-11-18(14-25(30)16-26)20(27)23-13-12-19(21(28)24(2)3)22(29)31-15-17-9-7-6-8-10-17/h6-10,16,18-19,30H,4-5,11-15H2,1-3H3,(H,23,27)
InChIKeyDSWMYDALZHZCFV-UHFFFAOYSA-N
XLogP1.59
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

(2R)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide;(2R)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide
CID 158362695
benzyl 2-butylhexanoate
CID 175287311
(2R)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide
CID 59902207
diethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate
CID 10903835
(2S)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy(phenylmethoxy)amino]methyl]hexanamide
CID 101132423
cyclopentyl 2-[[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]amino]-2-phenylacetate
CID 59918989
N-[1-(dimethylamino)-3-methyl-1-oxopentan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide
CID 22096280
4-phenylmethoxycarbonyloctanoic acid
CID 68803226
benzyl 2-ethylhexanoate;hydrochloride
CID 141200166
N-[1-[benzyl(2-phenylethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide
CID 22096262
benzyl 2-decyldodecanoate
CID 129279401
2-[[formyl(phenylmethoxy)amino]methyl]hexanoic acid
CID 22256535

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(dimethylcarbamoyl)-4-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]butanoate?
The IUPAC name of benzyl 2-(dimethylcarbamoyl)-4-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]butanoate (CID 87947779) is benzyl 2-(dimethylcarbamoyl)-4-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]butanoate.
What is the SMILES notation for benzyl 2-(dimethylcarbamoyl)-4-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]butanoate?
The canonical SMILES for benzyl 2-(dimethylcarbamoyl)-4-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]butanoate is CCCCC(CN(O)C=O)C(=O)NCCC(C(=O)OCc1ccccc1)C(=O)N(C)C.
What is the InChIKey of benzyl 2-(dimethylcarbamoyl)-4-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]butanoate?
The InChIKey is DSWMYDALZHZCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O6/c1-4-5-11-18(14-25(30)16-26)20(27)23-13-12-19(21(28)24(2)3)22(29)31-15-17-9-7-6-8-10-17/h6-10,16,18-19,30H,4-5,11-15H2,1-3H3,(H,23,27).
What are the key properties of benzyl 2-(dimethylcarbamoyl)-4-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]butanoate?
benzyl 2-(dimethylcarbamoyl)-4-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]butanoate has a molecular weight of 435.52 g/mol, XLogP of 1.59, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(dimethylcarbamoyl)-4-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]butanoate is sourced from PubChem (CID 87947779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).