methyl 1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidine-4-carboxylate

C21H37N3O6 — CID 22096255

IUPACmethyl 1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidine-4-carboxylate
SMILESCCCCC(CN(O)C=O)C(=O)NC(C(=O)N1CCC(C(=O)OC)CC1)C(C)(C)C
InChIInChI=1S/C21H37N3O6/c1-6-7-8-16(13-24(29)14-25)18(26)22-17(21(2,3)4)19(27)23-11-9-15(10-12-23)20(28)30-5/h14-17,29H,6-13H2,1-5H3,(H,22,26)
InChIKeyGSESDKWFFRDTCU-UHFFFAOYSA-N
MW427.54 g/mol
LogP1.58
Rot. Bonds10

About methyl 1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidine-4-carboxylate

methyl 1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidine-4-carboxylate (PubChem CID 22096255) has the molecular formula C21H37N3O6 and a molecular weight of 427.54 g/mol. Its IUPAC name is methyl 1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidine-4-carboxylate
PubChem CID22096255
Molecular FormulaC21H37N3O6
Molecular Weight427.54 g/mol
Exact Mass427.27
IUPAC Namemethyl 1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidine-4-carboxylate
SMILESCCCCC(CN(O)C=O)C(=O)NC(C(=O)N1CCC(C(=O)OC)CC1)C(C)(C)C
InChIInChI=1S/C21H37N3O6/c1-6-7-8-16(13-24(29)14-25)18(26)22-17(21(2,3)4)19(27)23-11-9-15(10-12-23)20(28)30-5/h14-17,29H,6-13H2,1-5H3,(H,22,26)
InChIKeyGSESDKWFFRDTCU-UHFFFAOYSA-N
XLogP1.58
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2R)-N-[(2S)-1-(4-acetylpiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide
CID 59921618
(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide
CID 122408081
N-(3,3-dimethyl-1-oxo-1-piperazin-1-ylbutan-2-yl)-2-[[formyl(hydroxy)amino]methyl]hexanamide
CID 20752901
(2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(2S)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanamide;(2R)-2-[[formyl(methyl)amino]methyl]-N-[(2S)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanamide
CID 160750496
N-[1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-methylbenzamide
CID 72567609
(2R)-N-[3,3-dimethyl-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide
CID 90737405
N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide
CID 59902226
(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(4,5,6,7-tetrafluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide
CID 74220896
benzyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]-1,4-diazepane-1-carboxylate
CID 58893016
(2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(2S)-1-(furan-2-yl)-3,3-dimethyl-1-oxobutan-2-yl]hexanamide
CID 21305227
(2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[4-(4,7-difluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide
CID 74221028
4-[1-[2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N-methylbenzamide
CID 59979614

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidine-4-carboxylate (CID 22096255) is methyl 1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidine-4-carboxylate is CCCCC(CN(O)C=O)C(=O)NC(C(=O)N1CCC(C(=O)OC)CC1)C(C)(C)C.
What is the InChIKey of methyl 1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidine-4-carboxylate?
The InChIKey is GSESDKWFFRDTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O6/c1-6-7-8-16(13-24(29)14-25)18(26)22-17(21(2,3)4)19(27)23-11-9-15(10-12-23)20(28)30-5/h14-17,29H,6-13H2,1-5H3,(H,22,26).
What are the key properties of methyl 1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidine-4-carboxylate?
methyl 1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidine-4-carboxylate has a molecular weight of 427.54 g/mol, XLogP of 1.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 22096255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).