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

C42H62N4O8 — CID 57258938

IUPAC1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]amino]hexanedioate
SMILESCCCCCCCCCCCCC[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C42H62N4O8/c1-2-3-4-5-6-7-8-9-10-11-15-19-35(29-39(43)47)54-41(49)36(20-16-21-40(48)51-31-33-17-13-12-14-18-33)44-42(50)46-26-24-45(25-27-46)30-34-22-23-37-38(28-34)53-32-52-37/h12-14,17-18,22-23,28,35-36H,2-11,15-16,19-21,24-27,29-32H2,1H3,(H2,43,47)(H,44,50)/t35-,36-/m0/s1
InChIKeyAJFDMUQGJSQJRT-ZPGRZCPFSA-N
MW750.98 g/mol
LogP7.01
Rot. Bonds25

About 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

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 (PubChem CID 57258938) has the molecular formula C42H62N4O8 and a molecular weight of 750.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]amino]hexanedioate
PubChem CID57258938
Molecular FormulaC42H62N4O8
Molecular Weight750.98 g/mol
Exact Mass750.46
IUPAC Name1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]amino]hexanedioate
SMILESCCCCCCCCCCCCC[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C42H62N4O8/c1-2-3-4-5-6-7-8-9-10-11-15-19-35(29-39(43)47)54-41(49)36(20-16-21-40(48)51-31-33-17-13-12-14-18-33)44-42(50)46-26-24-45(25-27-46)30-34-22-23-37-38(28-34)53-32-52-37/h12-14,17-18,22-23,28,35-36H,2-11,15-16,19-21,24-27,29-32H2,1H3,(H2,43,47)(H,44,50)/t35-,36-/m0/s1
InChIKeyAJFDMUQGJSQJRT-ZPGRZCPFSA-N
XLogP7.01
TPSA149.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.98
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-(morpholin-4-ylcarbamoylamino)hexanedioate
CID 57161813
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-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]hexanedioate
CID 70296568
4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 108988779
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
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
1-O-[(3S)-1-amino-6-nonoxy-1-oxohexan-3-yl] 6-O-benzyl (2S)-2-(quinoline-2-carbonylamino)hexanedioate
CID 57168101
10-O-(1,3-benzodioxol-5-ylmethyl) 1-O-hexyl decanedioate
CID 91715105
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
4-(1,3-benzodioxol-5-ylmethyl)-N-octylpiperazine-1-carbothioamide
CID 3192015
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(butylamino)ethanone
CID 108993053
benzyl 12-methoxyoctadecanoate
CID 174381311

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCC[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 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?
The InChIKey is AJFDMUQGJSQJRT-ZPGRZCPFSA-N. The full InChI is InChI=1S/C42H62N4O8/c1-2-3-4-5-6-7-8-9-10-11-15-19-35(29-39(43)47)54-41(49)36(20-16-21-40(48)51-31-33-17-13-12-14-18-33)44-42(50)46-26-24-45(25-27-46)30-34-22-23-37-38(28-34)53-32-52-37/h12-14,17-18,22-23,28,35-36H,2-11,15-16,19-21,24-27,29-32H2,1H3,(H2,43,47)(H,44,50)/t35-,36-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 750.98 g/mol, XLogP of 7.01, 25 rotatable bonds, 2 hydrogen bond donors, and 9 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-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]amino]hexanedioate is sourced from PubChem (CID 57258938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).