[(2R)-1-acetamido-3-[24-[[(2S)-3-acetamido-2-acetyloxypropyl]-acetylamino]tetracosyl-acetylamino]propan-2-yl] acetate

C42H78N4O8 — CID 162916697

IUPAC[(2R)-1-acetamido-3-[24-[[(2S)-3-acetamido-2-acetyloxypropyl]-acetylamino]tetracosyl-acetylamino]propan-2-yl] acetate
SMILESCC(=O)NC[C@H](CN(CCCCCCCCCCCCCCCCCCCCCCCCN(C[C@H](CNC(C)=O)OC(C)=O)C(C)=O)C(C)=O)OC(C)=O
InChIInChI=1S/C42H78N4O8/c1-35(47)43-31-41(53-39(5)51)33-45(37(3)49)29-27-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-28-30-46(38(4)50)34-42(54-40(6)52)32-44-36(2)48/h41-42H,7-34H2,1-6H3,(H,43,47)(H,44,48)/t41-,42+
InChIKeyALGNEGFQLXYMAV-ZRKBJOGQSA-N
MW767.11 g/mol
LogP7.40
Rot. Bonds35

About [(2R)-1-acetamido-3-[24-[[(2S)-3-acetamido-2-acetyloxypropyl]-acetylamino]tetracosyl-acetylamino]propan-2-yl] acetate

[(2R)-1-acetamido-3-[24-[[(2S)-3-acetamido-2-acetyloxypropyl]-acetylamino]tetracosyl-acetylamino]propan-2-yl] acetate (PubChem CID 162916697) has the molecular formula C42H78N4O8 and a molecular weight of 767.11 g/mol. Its IUPAC name is [(2R)-1-acetamido-3-[24-[[(2S)-3-acetamido-2-acetyloxypropyl]-acetylamino]tetracosyl-acetylamino]propan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-acetamido-3-[24-[[(2S)-3-acetamido-2-acetyloxypropyl]-acetylamino]tetracosyl-acetylamino]propan-2-yl] acetate
PubChem CID162916697
Molecular FormulaC42H78N4O8
Molecular Weight767.11 g/mol
Exact Mass766.58
IUPAC Name[(2R)-1-acetamido-3-[24-[[(2S)-3-acetamido-2-acetyloxypropyl]-acetylamino]tetracosyl-acetylamino]propan-2-yl] acetate
SMILESCC(=O)NC[C@H](CN(CCCCCCCCCCCCCCCCCCCCCCCCN(C[C@H](CNC(C)=O)OC(C)=O)C(C)=O)C(C)=O)OC(C)=O
InChIInChI=1S/C42H78N4O8/c1-35(47)43-31-41(53-39(5)51)33-45(37(3)49)29-27-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-28-30-46(38(4)50)34-42(54-40(6)52)32-44-36(2)48/h41-42H,7-34H2,1-6H3,(H,43,47)(H,44,48)/t41-,42+
InChIKeyALGNEGFQLXYMAV-ZRKBJOGQSA-N
XLogP7.40
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.11
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-acetamido-3-bromopropan-2-yl] acetate
CID 20779854
[1-acetamido-3-(ethylamino)propan-2-yl] acetate
CID 123458946
(1-acetamido-3-oxobutan-2-yl) acetate
CID 139892418
N,N-di(icosyl)acetamide
CID 57063838
N-heptadecyl-N-tridecylacetamide
CID 172567567
N,N-di(pentadecyl)acetamide
CID 174726671
1-acetamidobutan-2-yl propanoate
CID 143006840
[(2R)-4-[[(2R)-2-acetamido-3-hydroxypropyl]-acetylamino]butan-2-yl] acetate
CID 59968188
N-butyl-N-heptylacetamide
CID 91713167
[2-[acetyl-[3-[acetyl-[4-[acetyl(2,2-diphosphonoethyl)amino]butyl]amino]propyl]amino]-1-phosphonoethyl]phosphonic acid
CID 25185140
3-[4-acetamidobutyl(acetyl)amino]propyl 2-methylprop-2-enoate
CID 139977048
1-(methylamino)butan-2-yl acetate
CID 88590803

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-acetamido-3-[24-[[(2S)-3-acetamido-2-acetyloxypropyl]-acetylamino]tetracosyl-acetylamino]propan-2-yl] acetate?
The IUPAC name of [(2R)-1-acetamido-3-[24-[[(2S)-3-acetamido-2-acetyloxypropyl]-acetylamino]tetracosyl-acetylamino]propan-2-yl] acetate (CID 162916697) is [(2R)-1-acetamido-3-[24-[[(2S)-3-acetamido-2-acetyloxypropyl]-acetylamino]tetracosyl-acetylamino]propan-2-yl] acetate.
What is the SMILES notation for [(2R)-1-acetamido-3-[24-[[(2S)-3-acetamido-2-acetyloxypropyl]-acetylamino]tetracosyl-acetylamino]propan-2-yl] acetate?
The canonical SMILES for [(2R)-1-acetamido-3-[24-[[(2S)-3-acetamido-2-acetyloxypropyl]-acetylamino]tetracosyl-acetylamino]propan-2-yl] acetate is CC(=O)NC[C@H](CN(CCCCCCCCCCCCCCCCCCCCCCCCN(C[C@H](CNC(C)=O)OC(C)=O)C(C)=O)C(C)=O)OC(C)=O.
What is the InChIKey of [(2R)-1-acetamido-3-[24-[[(2S)-3-acetamido-2-acetyloxypropyl]-acetylamino]tetracosyl-acetylamino]propan-2-yl] acetate?
The InChIKey is ALGNEGFQLXYMAV-ZRKBJOGQSA-N. The full InChI is InChI=1S/C42H78N4O8/c1-35(47)43-31-41(53-39(5)51)33-45(37(3)49)29-27-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-28-30-46(38(4)50)34-42(54-40(6)52)32-44-36(2)48/h41-42H,7-34H2,1-6H3,(H,43,47)(H,44,48)/t41-,42+.
What are the key properties of [(2R)-1-acetamido-3-[24-[[(2S)-3-acetamido-2-acetyloxypropyl]-acetylamino]tetracosyl-acetylamino]propan-2-yl] acetate?
[(2R)-1-acetamido-3-[24-[[(2S)-3-acetamido-2-acetyloxypropyl]-acetylamino]tetracosyl-acetylamino]propan-2-yl] acetate has a molecular weight of 767.11 g/mol, XLogP of 7.40, 35 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-acetamido-3-[24-[[(2S)-3-acetamido-2-acetyloxypropyl]-acetylamino]tetracosyl-acetylamino]propan-2-yl] acetate is sourced from PubChem (CID 162916697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).