N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide

C15H30N4O3 — CID 138507242

IUPACN-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide
SMILESCC(C)CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NN)C(C)C
InChIInChI=1S/C15H30N4O3/c1-9(2)7-6-8-12(20)18-13(10(3)4)15(22)17-11(5)14(21)19-16/h9-11,13H,6-8,16H2,1-5H3,(H,17,22)(H,18,20)(H,19,21)/t11-,13-/m0/s1
InChIKeyGMFXDJINJZWALW-AAEUAGOBSA-N
MW314.43 g/mol
LogP0.45
Rot. Bonds9

About N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide

N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide (PubChem CID 138507242) has the molecular formula C15H30N4O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide
PubChem CID138507242
Molecular FormulaC15H30N4O3
Molecular Weight314.43 g/mol
Exact Mass314.23
IUPAC NameN-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide
SMILESCC(C)CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NN)C(C)C
InChIInChI=1S/C15H30N4O3/c1-9(2)7-6-8-12(20)18-13(10(3)4)15(22)17-11(5)14(21)19-16/h9-11,13H,6-8,16H2,1-5H3,(H,17,22)(H,18,20)(H,19,21)/t11-,13-/m0/s1
InChIKeyGMFXDJINJZWALW-AAEUAGOBSA-N
XLogP0.45
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanamide
CID 146517470
ethane;5-methyl-N-[3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]hexanamide
CID 145216505
(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
CID 101285882
3-hydroxy-4-[2-[[3-hydroxy-6-methyl-4-[[3-methyl-2-[[3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoylamino]-6-methylheptanoic acid
CID 12940681
(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 15000922
2-[[2-[[12-[[1-[(1-carboxy-2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-12-oxododecanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 10371775
(2S)-2-[[(2S)-2-[[8-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 100915022
5-[[1-[[1-[2-(methoxycarbonylamino)ethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 175746178
(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoic acid
CID 15000924
2-amino-6-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-6-oxohexanoic acid
CID 72742796
(2R)-2-(carbamoylamino)-3-methyl-N-(3-methylbutyl)butanamide
CID 35138595
[(2S)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]urea
CID 91973991

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide (CID 138507242) is N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide is CC(C)CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NN)C(C)C.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide?
The InChIKey is GMFXDJINJZWALW-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H30N4O3/c1-9(2)7-6-8-12(20)18-13(10(3)4)15(22)17-11(5)14(21)19-16/h9-11,13H,6-8,16H2,1-5H3,(H,17,22)(H,18,20)(H,19,21)/t11-,13-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide?
N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide has a molecular weight of 314.43 g/mol, XLogP of 0.45, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide is sourced from PubChem (CID 138507242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).