1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[acetyl(pyridin-2-yl)amino]hexanedioate

C36H53N3O6 — CID 70294991

IUPAC1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[acetyl(pyridin-2-yl)amino]hexanedioate
SMILESCCCCCCCCCCCCC[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)OCc1ccccc1)N(C(C)=O)c1ccccn1
InChIInChI=1S/C36H53N3O6/c1-3-4-5-6-7-8-9-10-11-12-16-22-31(27-33(37)41)45-36(43)32(39(29(2)40)34-24-17-18-26-38-34)23-19-25-35(42)44-28-30-20-14-13-15-21-30/h13-15,17-18,20-21,24,26,31-32H,3-12,16,19,22-23,25,27-28H2,1-2H3,(H2,37,41)/t31-,32-/m0/s1
InChIKeyDIOVLJZHCCJOGF-ACHIHNKUSA-N
MW623.84 g/mol
LogP7.21
Rot. Bonds24

About 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[acetyl(pyridin-2-yl)amino]hexanedioate

1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[acetyl(pyridin-2-yl)amino]hexanedioate (PubChem CID 70294991) has the molecular formula C36H53N3O6 and a molecular weight of 623.84 g/mol. Its IUPAC name is 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[acetyl(pyridin-2-yl)amino]hexanedioate.

Molecular Properties

Compound Name1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[acetyl(pyridin-2-yl)amino]hexanedioate
PubChem CID70294991
Molecular FormulaC36H53N3O6
Molecular Weight623.84 g/mol
Exact Mass623.39
IUPAC Name1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[acetyl(pyridin-2-yl)amino]hexanedioate
SMILESCCCCCCCCCCCCC[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)OCc1ccccc1)N(C(C)=O)c1ccccn1
InChIInChI=1S/C36H53N3O6/c1-3-4-5-6-7-8-9-10-11-12-16-22-31(27-33(37)41)45-36(43)32(39(29(2)40)34-24-17-18-26-38-34)23-19-25-35(42)44-28-30-20-14-13-15-21-30/h13-15,17-18,20-21,24,26,31-32H,3-12,16,19,22-23,25,27-28H2,1-2H3,(H2,37,41)/t31-,32-/m0/s1
InChIKeyDIOVLJZHCCJOGF-ACHIHNKUSA-N
XLogP7.21
TPSA128.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.84
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-O-[(3R)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2R)-2-aminohexanedioate
CID 54175512
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
benzyl 12-methoxyoctadecanoate
CID 174381311
1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-(morpholin-4-ylcarbamoylamino)hexanedioate
CID 57161813
benzyl heptadecanoate
CID 522569
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
1-O-[(3S)-1-amino-6-nonoxy-1-oxohexan-3-yl] 6-O-benzyl (2S)-2-(quinoline-2-carbonylamino)hexanedioate
CID 57168101
benzyl 5-hydroxyhexanoate
CID 86132450
benzyl 4-propan-2-yloctadecanoate
CID 174779566
benzyl 6-hydroxydecanoate
CID 154601453
[1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]tetradecan-3-yl] 14-methylpentadecanoate
CID 139697909
trimethyl-[(2R)-2-octadecanoyloxy-4-oxo-4-phenylmethoxybutyl]azanium chloride
CID 25062309

Frequently Asked Questions

What is the IUPAC name of 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[acetyl(pyridin-2-yl)amino]hexanedioate?
The IUPAC name of 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[acetyl(pyridin-2-yl)amino]hexanedioate (CID 70294991) is 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[acetyl(pyridin-2-yl)amino]hexanedioate.
What is the SMILES notation for 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[acetyl(pyridin-2-yl)amino]hexanedioate?
The canonical SMILES for 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[acetyl(pyridin-2-yl)amino]hexanedioate is CCCCCCCCCCCCC[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)OCc1ccccc1)N(C(C)=O)c1ccccn1.
What is the InChIKey of 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[acetyl(pyridin-2-yl)amino]hexanedioate?
The InChIKey is DIOVLJZHCCJOGF-ACHIHNKUSA-N. The full InChI is InChI=1S/C36H53N3O6/c1-3-4-5-6-7-8-9-10-11-12-16-22-31(27-33(37)41)45-36(43)32(39(29(2)40)34-24-17-18-26-38-34)23-19-25-35(42)44-28-30-20-14-13-15-21-30/h13-15,17-18,20-21,24,26,31-32H,3-12,16,19,22-23,25,27-28H2,1-2H3,(H2,37,41)/t31-,32-/m0/s1.
What are the key properties of 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[acetyl(pyridin-2-yl)amino]hexanedioate?
1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[acetyl(pyridin-2-yl)amino]hexanedioate has a molecular weight of 623.84 g/mol, XLogP of 7.21, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[acetyl(pyridin-2-yl)amino]hexanedioate is sourced from PubChem (CID 70294991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).