1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-(morpholin-4-ylcarbamoylamino)hexanedioate

C34H56N4O7 — CID 57161813

IUPAC1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-(morpholin-4-ylcarbamoylamino)hexanedioate
SMILESCCCCCCCCCCCCC[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)NN1CCOCC1
InChIInChI=1S/C34H56N4O7/c1-2-3-4-5-6-7-8-9-10-11-15-19-29(26-31(35)39)45-33(41)30(36-34(42)37-38-22-24-43-25-23-38)20-16-21-32(40)44-27-28-17-13-12-14-18-28/h12-14,17-18,29-30H,2-11,15-16,19-27H2,1H3,(H2,35,39)(H2,36,37,42)/t29-,30-/m0/s1
InChIKeyFVWUCZVWWBCFDP-KYJUHHDHSA-N
MW632.84 g/mol
LogP5.30
Rot. Bonds24

About 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-(morpholin-4-ylcarbamoylamino)hexanedioate

1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-(morpholin-4-ylcarbamoylamino)hexanedioate (PubChem CID 57161813) has the molecular formula C34H56N4O7 and a molecular weight of 632.84 g/mol. Its IUPAC name is 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-(morpholin-4-ylcarbamoylamino)hexanedioate.

Molecular Properties

Compound Name1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-(morpholin-4-ylcarbamoylamino)hexanedioate
PubChem CID57161813
Molecular FormulaC34H56N4O7
Molecular Weight632.84 g/mol
Exact Mass632.41
IUPAC Name1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-(morpholin-4-ylcarbamoylamino)hexanedioate
SMILESCCCCCCCCCCCCC[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)NN1CCOCC1
InChIInChI=1S/C34H56N4O7/c1-2-3-4-5-6-7-8-9-10-11-15-19-29(26-31(35)39)45-33(41)30(36-34(42)37-38-22-24-43-25-23-38)20-16-21-32(40)44-27-28-17-13-12-14-18-28/h12-14,17-18,29-30H,2-11,15-16,19-27H2,1H3,(H2,35,39)(H2,36,37,42)/t29-,30-/m0/s1
InChIKeyFVWUCZVWWBCFDP-KYJUHHDHSA-N
XLogP5.30
TPSA149.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.84
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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
1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]hexanedioate
CID 70294996
1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]hexanedioate
CID 70296568
1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]amino]hexanedioate
CID 57258938
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
1-O-[(3S)-1-amino-6-nonoxy-1-oxohexan-3-yl] 6-O-benzyl (2S)-2-(quinoline-2-carbonylamino)hexanedioate
CID 57168101
6-O-benzyl 1-O-[(3S)-1-oxo-1-(2,2,2-trichloroethoxy)hexadecan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 70293400
5-hexadecan-5-yloxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 71336676
benzyl 12-methoxyoctadecanoate
CID 174381311
dibenzyl (2R)-2-[[(2R,3S)-2-(3-hexadecanoyloxyoctadecanoylamino)-3-hydroxybutanoyl]amino]pentanedioate
CID 88670315
1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[acetyl(pyridin-2-yl)amino]hexanedioate
CID 70294991
(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]hexanoic acid
CID 70297334

Frequently Asked Questions

What is the IUPAC name of 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-(morpholin-4-ylcarbamoylamino)hexanedioate?
The IUPAC name of 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-(morpholin-4-ylcarbamoylamino)hexanedioate (CID 57161813) is 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-(morpholin-4-ylcarbamoylamino)hexanedioate.
What is the SMILES notation for 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-(morpholin-4-ylcarbamoylamino)hexanedioate?
The canonical SMILES for 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-(morpholin-4-ylcarbamoylamino)hexanedioate is CCCCCCCCCCCCC[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)NN1CCOCC1.
What is the InChIKey of 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-(morpholin-4-ylcarbamoylamino)hexanedioate?
The InChIKey is FVWUCZVWWBCFDP-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H56N4O7/c1-2-3-4-5-6-7-8-9-10-11-15-19-29(26-31(35)39)45-33(41)30(36-34(42)37-38-22-24-43-25-23-38)20-16-21-32(40)44-27-28-17-13-12-14-18-28/h12-14,17-18,29-30H,2-11,15-16,19-27H2,1H3,(H2,35,39)(H2,36,37,42)/t29-,30-/m0/s1.
What are the key properties of 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-(morpholin-4-ylcarbamoylamino)hexanedioate?
1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-(morpholin-4-ylcarbamoylamino)hexanedioate has a molecular weight of 632.84 g/mol, XLogP of 5.30, 24 rotatable bonds, 3 hydrogen bond donors, and 8 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-(morpholin-4-ylcarbamoylamino)hexanedioate is sourced from PubChem (CID 57161813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).