[(2R)-4-amino-4-oxobutan-2-yl] (2S)-6-[hexadecanoyl(hydroxy)amino]-2-[[(4R)-1,3-oxazolidine-4-carbonyl]amino]hexanoate

C30H56N4O7 — CID 42627100

IUPAC[(2R)-4-amino-4-oxobutan-2-yl] (2S)-6-[hexadecanoyl(hydroxy)amino]-2-[[(4R)-1,3-oxazolidine-4-carbonyl]amino]hexanoate
SMILESCCCCCCCCCCCCCCCC(=O)N(O)CCCC[C@H](NC(=O)[C@H]1COCN1)C(=O)O[C@H](C)CC(N)=O
InChIInChI=1S/C30H56N4O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28(36)34(39)20-17-16-18-25(30(38)41-24(2)21-27(31)35)33-29(37)26-22-40-23-32-26/h24-26,32,39H,3-23H2,1-2H3,(H2,31,35)(H,33,37)/t24-,25+,26-/m1/s1
InChIKeyHPPHIEXSTWPSPA-UODIDJSMSA-N
MW584.80 g/mol
LogP4.09
Rot. Bonds25

About [(2R)-4-amino-4-oxobutan-2-yl] (2S)-6-[hexadecanoyl(hydroxy)amino]-2-[[(4R)-1,3-oxazolidine-4-carbonyl]amino]hexanoate

[(2R)-4-amino-4-oxobutan-2-yl] (2S)-6-[hexadecanoyl(hydroxy)amino]-2-[[(4R)-1,3-oxazolidine-4-carbonyl]amino]hexanoate (PubChem CID 42627100) has the molecular formula C30H56N4O7 and a molecular weight of 584.80 g/mol. Its IUPAC name is [(2R)-4-amino-4-oxobutan-2-yl] (2S)-6-[hexadecanoyl(hydroxy)amino]-2-[[(4R)-1,3-oxazolidine-4-carbonyl]amino]hexanoate.

Molecular Properties

Compound Name[(2R)-4-amino-4-oxobutan-2-yl] (2S)-6-[hexadecanoyl(hydroxy)amino]-2-[[(4R)-1,3-oxazolidine-4-carbonyl]amino]hexanoate
PubChem CID42627100
Molecular FormulaC30H56N4O7
Molecular Weight584.80 g/mol
Exact Mass584.41
IUPAC Name[(2R)-4-amino-4-oxobutan-2-yl] (2S)-6-[hexadecanoyl(hydroxy)amino]-2-[[(4R)-1,3-oxazolidine-4-carbonyl]amino]hexanoate
SMILESCCCCCCCCCCCCCCCC(=O)N(O)CCCC[C@H](NC(=O)[C@H]1COCN1)C(=O)O[C@H](C)CC(N)=O
InChIInChI=1S/C30H56N4O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28(36)34(39)20-17-16-18-25(30(38)41-24(2)21-27(31)35)33-29(37)26-22-40-23-32-26/h24-26,32,39H,3-23H2,1-2H3,(H2,31,35)(H,33,37)/t24-,25+,26-/m1/s1
InChIKeyHPPHIEXSTWPSPA-UODIDJSMSA-N
XLogP4.09
TPSA160.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.80
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

Analyze [(2R)-4-amino-4-oxobutan-2-yl] (2S)-6-[hexadecanoyl(hydroxy)amino]-2-[[(4R)-1,3-oxazolidine-4-carbonyl]amino]hexanoate with MolForge

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Related Compounds

N-hexadecyl-N-hydroxyoctadecanamide
CID 150697655
[4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 2-[[2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[dodecanoyl(hydroxy)amino]hexanoate
CID 135469231
octadecan-2-yl 2-methylnonadecanoate
CID 58960721
(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(6R)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carbonyl]amino]hexanoic acid;dihydrochloride
CID 70295202
N-[4-[[2-[[2-acetamido-5-[hexanoyl(hydroxy)amino]pentanoyl]amino]-5-[hexanoyl(hydroxy)amino]pentanoyl]amino]-5-amino-5-oxopentyl]-N-hydroxyhexanamide
CID 163125211
octatriacontan-2-yl dodecanoate
CID 174214599
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
decan-2-yl 2-hydroxypropanoate
CID 118918104
henicosan-2-yl hexadecanoate
CID 87097147
heptadecan-2-yl tetradecanoate
CID 54293612
[(2S)-4-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-4-oxobutan-2-yl] (2S)-6-[hydroxy-[(E)-octadec-2-enoyl]amino]-2-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate
CID 136703988

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-amino-4-oxobutan-2-yl] (2S)-6-[hexadecanoyl(hydroxy)amino]-2-[[(4R)-1,3-oxazolidine-4-carbonyl]amino]hexanoate?
The IUPAC name of [(2R)-4-amino-4-oxobutan-2-yl] (2S)-6-[hexadecanoyl(hydroxy)amino]-2-[[(4R)-1,3-oxazolidine-4-carbonyl]amino]hexanoate (CID 42627100) is [(2R)-4-amino-4-oxobutan-2-yl] (2S)-6-[hexadecanoyl(hydroxy)amino]-2-[[(4R)-1,3-oxazolidine-4-carbonyl]amino]hexanoate.
What is the SMILES notation for [(2R)-4-amino-4-oxobutan-2-yl] (2S)-6-[hexadecanoyl(hydroxy)amino]-2-[[(4R)-1,3-oxazolidine-4-carbonyl]amino]hexanoate?
The canonical SMILES for [(2R)-4-amino-4-oxobutan-2-yl] (2S)-6-[hexadecanoyl(hydroxy)amino]-2-[[(4R)-1,3-oxazolidine-4-carbonyl]amino]hexanoate is CCCCCCCCCCCCCCCC(=O)N(O)CCCC[C@H](NC(=O)[C@H]1COCN1)C(=O)O[C@H](C)CC(N)=O.
What is the InChIKey of [(2R)-4-amino-4-oxobutan-2-yl] (2S)-6-[hexadecanoyl(hydroxy)amino]-2-[[(4R)-1,3-oxazolidine-4-carbonyl]amino]hexanoate?
The InChIKey is HPPHIEXSTWPSPA-UODIDJSMSA-N. The full InChI is InChI=1S/C30H56N4O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28(36)34(39)20-17-16-18-25(30(38)41-24(2)21-27(31)35)33-29(37)26-22-40-23-32-26/h24-26,32,39H,3-23H2,1-2H3,(H2,31,35)(H,33,37)/t24-,25+,26-/m1/s1.
What are the key properties of [(2R)-4-amino-4-oxobutan-2-yl] (2S)-6-[hexadecanoyl(hydroxy)amino]-2-[[(4R)-1,3-oxazolidine-4-carbonyl]amino]hexanoate?
[(2R)-4-amino-4-oxobutan-2-yl] (2S)-6-[hexadecanoyl(hydroxy)amino]-2-[[(4R)-1,3-oxazolidine-4-carbonyl]amino]hexanoate has a molecular weight of 584.80 g/mol, XLogP of 4.09, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-amino-4-oxobutan-2-yl] (2S)-6-[hexadecanoyl(hydroxy)amino]-2-[[(4R)-1,3-oxazolidine-4-carbonyl]amino]hexanoate is sourced from PubChem (CID 42627100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).