N-[[(3S,6R)-3-tert-butyl-2,5-dioxo-1,4-diazacycloheptadec-6-yl]methyl]-N-hydroxyformamide

C21H39N3O4 — CID 11176960

IUPACN-[[(3S,6R)-3-tert-butyl-2,5-dioxo-1,4-diazacycloheptadec-6-yl]methyl]-N-hydroxyformamide
SMILESCC(C)(C)[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCCCNC1=O
InChIInChI=1S/C21H39N3O4/c1-21(2,3)18-20(27)22-14-12-10-8-6-4-5-7-9-11-13-17(19(26)23-18)15-24(28)16-25/h16-18,28H,4-15H2,1-3H3,(H,22,27)(H,23,26)/t17-,18-/m1/s1
InChIKeyWVDGLBQQBAIIHB-QZTJIDSGSA-N
MW397.56 g/mol
LogP3.01
Rot. Bonds3

About N-[[(3S,6R)-3-tert-butyl-2,5-dioxo-1,4-diazacycloheptadec-6-yl]methyl]-N-hydroxyformamide

N-[[(3S,6R)-3-tert-butyl-2,5-dioxo-1,4-diazacycloheptadec-6-yl]methyl]-N-hydroxyformamide (PubChem CID 11176960) has the molecular formula C21H39N3O4 and a molecular weight of 397.56 g/mol. Its IUPAC name is N-[[(3S,6R)-3-tert-butyl-2,5-dioxo-1,4-diazacycloheptadec-6-yl]methyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[[(3S,6R)-3-tert-butyl-2,5-dioxo-1,4-diazacycloheptadec-6-yl]methyl]-N-hydroxyformamide
PubChem CID11176960
Molecular FormulaC21H39N3O4
Molecular Weight397.56 g/mol
Exact Mass397.29
IUPAC NameN-[[(3S,6R)-3-tert-butyl-2,5-dioxo-1,4-diazacycloheptadec-6-yl]methyl]-N-hydroxyformamide
SMILESCC(C)(C)[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCCCNC1=O
InChIInChI=1S/C21H39N3O4/c1-21(2,3)18-20(27)22-14-12-10-8-6-4-5-7-9-11-13-17(19(26)23-18)15-24(28)16-25/h16-18,28H,4-15H2,1-3H3,(H,22,27)(H,23,26)/t17-,18-/m1/s1
InChIKeyWVDGLBQQBAIIHB-QZTJIDSGSA-N
XLogP3.01
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

BB 3497
CID 159596
(R)-2-Butyl-N*1*-((S)-1-dimethylcarbamoyl-2,2-dimethyl-propyl)-N*4*-hydroxy-succinamide
CID 9905539
(2R,3S)-2-Cyclopentyl-N*4*-((S)-2,2-dimethyl-1-methylcarbamoyl-propyl)-N*1*-hydroxy-3-isobutyl-succinamide
CID 9951986
N-((3S,6R)-3-tert-Butyl-2,5-dioxo-1,4diaza-cyclopentadec-6-ylmethyl)-N-hydroxy-formamide
CID 9976380
(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 16036657
(R)-N1-((S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl)-2-hexadecyl-N4-hydroxysuccinamide
CID 44302167
N-[[(3S)-3-tert-butyl-2,5-dioxo-1,4-diazacyclopentadec-6-yl]methyl]-N-hydroxyformamide
CID 44348426
(R)-N1-((S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl)-N4-hydroxy-2-octylsuccinamide
CID 10474389
N-[[(3S,6R)-3-tert-butyl-2,5-dioxo-1,4-diazacyclohexadec-6-yl]methyl]-N-hydroxyformamide
CID 11199948
(R)-N1-((S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl)-N4-hydroxy-2-tetradecylsuccinamide
CID 44302430
(R)-2-[(Formyl-hydroxy-amino)-methyl]-hexanoic acid [2-cyclohexyl-1-((S)-dimethyl-carbamoyl)-ethyl]-amide
CID 9842284
(R)-2-[(Formyl-hydroxy-amino)-methyl]-hexanoic acid [5-dimethylamino-1-((S)-dimethyl-carbamoyl)-pentyl]-amide
CID 9953314

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,6R)-3-tert-butyl-2,5-dioxo-1,4-diazacycloheptadec-6-yl]methyl]-N-hydroxyformamide?
The IUPAC name of N-[[(3S,6R)-3-tert-butyl-2,5-dioxo-1,4-diazacycloheptadec-6-yl]methyl]-N-hydroxyformamide (CID 11176960) is N-[[(3S,6R)-3-tert-butyl-2,5-dioxo-1,4-diazacycloheptadec-6-yl]methyl]-N-hydroxyformamide.
What is the SMILES notation for N-[[(3S,6R)-3-tert-butyl-2,5-dioxo-1,4-diazacycloheptadec-6-yl]methyl]-N-hydroxyformamide?
The canonical SMILES for N-[[(3S,6R)-3-tert-butyl-2,5-dioxo-1,4-diazacycloheptadec-6-yl]methyl]-N-hydroxyformamide is CC(C)(C)[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCCCNC1=O.
What is the InChIKey of N-[[(3S,6R)-3-tert-butyl-2,5-dioxo-1,4-diazacycloheptadec-6-yl]methyl]-N-hydroxyformamide?
The InChIKey is WVDGLBQQBAIIHB-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H39N3O4/c1-21(2,3)18-20(27)22-14-12-10-8-6-4-5-7-9-11-13-17(19(26)23-18)15-24(28)16-25/h16-18,28H,4-15H2,1-3H3,(H,22,27)(H,23,26)/t17-,18-/m1/s1.
What are the key properties of N-[[(3S,6R)-3-tert-butyl-2,5-dioxo-1,4-diazacycloheptadec-6-yl]methyl]-N-hydroxyformamide?
N-[[(3S,6R)-3-tert-butyl-2,5-dioxo-1,4-diazacycloheptadec-6-yl]methyl]-N-hydroxyformamide has a molecular weight of 397.56 g/mol, XLogP of 3.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,6R)-3-tert-butyl-2,5-dioxo-1,4-diazacycloheptadec-6-yl]methyl]-N-hydroxyformamide is sourced from PubChem (CID 11176960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).