4-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-[(3R,4R)-3-methyl-5-oxoheptan-4-yl]piperazine-1-carboxamide

C22H40N4O5 — CID 54414517

IUPAC4-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-[(3R,4R)-3-methyl-5-oxoheptan-4-yl]piperazine-1-carboxamide
SMILESCCCCC[C@H](CC(=O)NO)C(=O)N1CCN(C(=O)N[C@@H](C(=O)CC)[C@H](C)CC)CC1
InChIInChI=1S/C22H40N4O5/c1-5-8-9-10-17(15-19(28)24-31)21(29)25-11-13-26(14-12-25)22(30)23-20(16(4)6-2)18(27)7-3/h16-17,20,31H,5-15H2,1-4H3,(H,23,30)(H,24,28)/t16-,17-,20-/m1/s1
InChIKeyVWLOAMDABPDDJB-MBOZVWFJSA-N
MW440.59 g/mol
LogP2.33
Rot. Bonds12

About 4-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-[(3R,4R)-3-methyl-5-oxoheptan-4-yl]piperazine-1-carboxamide

4-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-[(3R,4R)-3-methyl-5-oxoheptan-4-yl]piperazine-1-carboxamide (PubChem CID 54414517) has the molecular formula C22H40N4O5 and a molecular weight of 440.59 g/mol. Its IUPAC name is 4-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-[(3R,4R)-3-methyl-5-oxoheptan-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-[(3R,4R)-3-methyl-5-oxoheptan-4-yl]piperazine-1-carboxamide
PubChem CID54414517
Molecular FormulaC22H40N4O5
Molecular Weight440.59 g/mol
Exact Mass440.30
IUPAC Name4-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-[(3R,4R)-3-methyl-5-oxoheptan-4-yl]piperazine-1-carboxamide
SMILESCCCCC[C@H](CC(=O)NO)C(=O)N1CCN(C(=O)N[C@@H](C(=O)CC)[C@H](C)CC)CC1
InChIInChI=1S/C22H40N4O5/c1-5-8-9-10-17(15-19(28)24-31)21(29)25-11-13-26(14-12-25)22(30)23-20(16(4)6-2)18(27)7-3/h16-17,20,31H,5-15H2,1-4H3,(H,23,30)(H,24,28)/t16-,17-,20-/m1/s1
InChIKeyVWLOAMDABPDDJB-MBOZVWFJSA-N
XLogP2.33
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(3R)-2-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-[(3R,4R)-3-methyl-5-oxoheptan-4-yl]diazinane-3-carboxamide
CID 10433388
(3R)-2-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-[(3R,4S)-3-methyl-5-oxoheptan-4-yl]diazinane-3-carboxamide
CID 162906474
(3R)-N-hydroxy-3-(pyrrolidine-1-carbonyl)heptanamide
CID 23520253
(3R)-N-hydroxy-3-[(2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]octanamide
CID 142133700
methyl (2R,3S)-2-[(4-acetylpiperazine-1-carbonyl)amino]-3-methylpentanoate
CID 92508435
N'-hydroxy-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide
CID 59891434
N'-hydroxy-N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide
CID 159169934
N'-hydroxy-N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide;(2R)-N'-hydroxy-N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide
CID 159169935
N-octan-2-ylpyrrolidine-1-carboxamide
CID 56808053
N-heptan-2-ylpiperidine-1-carboxamide
CID 115578841
(2R,3S)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoic acid
CID 51420775
N-cyclohexyl-4-[2-(decanoylamino)-3-methylpentanoyl]piperazine-1-carboxamide
CID 3978561

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-[(3R,4R)-3-methyl-5-oxoheptan-4-yl]piperazine-1-carboxamide?
The IUPAC name of 4-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-[(3R,4R)-3-methyl-5-oxoheptan-4-yl]piperazine-1-carboxamide (CID 54414517) is 4-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-[(3R,4R)-3-methyl-5-oxoheptan-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-[(3R,4R)-3-methyl-5-oxoheptan-4-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-[(3R,4R)-3-methyl-5-oxoheptan-4-yl]piperazine-1-carboxamide is CCCCC[C@H](CC(=O)NO)C(=O)N1CCN(C(=O)N[C@@H](C(=O)CC)[C@H](C)CC)CC1.
What is the InChIKey of 4-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-[(3R,4R)-3-methyl-5-oxoheptan-4-yl]piperazine-1-carboxamide?
The InChIKey is VWLOAMDABPDDJB-MBOZVWFJSA-N. The full InChI is InChI=1S/C22H40N4O5/c1-5-8-9-10-17(15-19(28)24-31)21(29)25-11-13-26(14-12-25)22(30)23-20(16(4)6-2)18(27)7-3/h16-17,20,31H,5-15H2,1-4H3,(H,23,30)(H,24,28)/t16-,17-,20-/m1/s1.
What are the key properties of 4-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-[(3R,4R)-3-methyl-5-oxoheptan-4-yl]piperazine-1-carboxamide?
4-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-[(3R,4R)-3-methyl-5-oxoheptan-4-yl]piperazine-1-carboxamide has a molecular weight of 440.59 g/mol, XLogP of 2.33, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-[(3R,4R)-3-methyl-5-oxoheptan-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 54414517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).