[2-[2-[carbamimidoyl(methyl)amino]acetyl]oxy-3-dodecanoyloxypropyl] dodecanoate

C31H59N3O6 — CID 164778851

IUPAC[2-[2-[carbamimidoyl(methyl)amino]acetyl]oxy-3-dodecanoyloxypropyl] dodecanoate
SMILES[H]/N=C(\N)N(C)CC(=O)OC(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC
InChIInChI=1S/C31H59N3O6/c1-4-6-8-10-12-14-16-18-20-22-28(35)38-25-27(40-30(37)24-34(3)31(32)33)26-39-29(36)23-21-19-17-15-13-11-9-7-5-2/h27H,4-26H2,1-3H3,(H3,32,33)
InChIKeyKRKVWEKZGHFPFQ-UHFFFAOYSA-N
MW569.83 g/mol
LogP6.65
Rot. Bonds27

About [2-[2-[carbamimidoyl(methyl)amino]acetyl]oxy-3-dodecanoyloxypropyl] dodecanoate

[2-[2-[carbamimidoyl(methyl)amino]acetyl]oxy-3-dodecanoyloxypropyl] dodecanoate (PubChem CID 164778851) has the molecular formula C31H59N3O6 and a molecular weight of 569.83 g/mol. Its IUPAC name is [2-[2-[carbamimidoyl(methyl)amino]acetyl]oxy-3-dodecanoyloxypropyl] dodecanoate.

Molecular Properties

Compound Name[2-[2-[carbamimidoyl(methyl)amino]acetyl]oxy-3-dodecanoyloxypropyl] dodecanoate
PubChem CID164778851
Molecular FormulaC31H59N3O6
Molecular Weight569.83 g/mol
Exact Mass569.44
IUPAC Name[2-[2-[carbamimidoyl(methyl)amino]acetyl]oxy-3-dodecanoyloxypropyl] dodecanoate
SMILES[H]/N=C(\N)N(C)CC(=O)OC(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC
InChIInChI=1S/C31H59N3O6/c1-4-6-8-10-12-14-16-18-20-22-28(35)38-25-27(40-30(37)24-34(3)31(32)33)26-39-29(36)23-21-19-17-15-13-11-9-7-5-2/h27H,4-26H2,1-3H3,(H3,32,33)
InChIKeyKRKVWEKZGHFPFQ-UHFFFAOYSA-N
XLogP6.65
TPSA132.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.83
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828

Frequently Asked Questions

What is the IUPAC name of [2-[2-[carbamimidoyl(methyl)amino]acetyl]oxy-3-dodecanoyloxypropyl] dodecanoate?
The IUPAC name of [2-[2-[carbamimidoyl(methyl)amino]acetyl]oxy-3-dodecanoyloxypropyl] dodecanoate (CID 164778851) is [2-[2-[carbamimidoyl(methyl)amino]acetyl]oxy-3-dodecanoyloxypropyl] dodecanoate.
What is the SMILES notation for [2-[2-[carbamimidoyl(methyl)amino]acetyl]oxy-3-dodecanoyloxypropyl] dodecanoate?
The canonical SMILES for [2-[2-[carbamimidoyl(methyl)amino]acetyl]oxy-3-dodecanoyloxypropyl] dodecanoate is [H]/N=C(\N)N(C)CC(=O)OC(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC.
What is the InChIKey of [2-[2-[carbamimidoyl(methyl)amino]acetyl]oxy-3-dodecanoyloxypropyl] dodecanoate?
The InChIKey is KRKVWEKZGHFPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H59N3O6/c1-4-6-8-10-12-14-16-18-20-22-28(35)38-25-27(40-30(37)24-34(3)31(32)33)26-39-29(36)23-21-19-17-15-13-11-9-7-5-2/h27H,4-26H2,1-3H3,(H3,32,33).
What are the key properties of [2-[2-[carbamimidoyl(methyl)amino]acetyl]oxy-3-dodecanoyloxypropyl] dodecanoate?
[2-[2-[carbamimidoyl(methyl)amino]acetyl]oxy-3-dodecanoyloxypropyl] dodecanoate has a molecular weight of 569.83 g/mol, XLogP of 6.65, 27 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[carbamimidoyl(methyl)amino]acetyl]oxy-3-dodecanoyloxypropyl] dodecanoate is sourced from PubChem (CID 164778851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).