2-[[1-[3-[3-[[2-(carboxymethylcarbamoyloxy)-2-methylpropanoyl]amino]propyl-tetradecanoylamino]propylamino]-2-methyl-1-oxopropan-2-yl]oxycarbonylamino]acetic acid

C34H61N5O11 — CID 129139459

IUPAC2-[[1-[3-[3-[[2-(carboxymethylcarbamoyloxy)-2-methylpropanoyl]amino]propyl-tetradecanoylamino]propylamino]-2-methyl-1-oxopropan-2-yl]oxycarbonylamino]acetic acid
SMILESCCCCCCCCCCCCCC(=O)N(CCCNC(=O)C(C)(C)OC(=O)NCC(=O)O)CCCNC(=O)C(C)(C)OC(=O)NCC(=O)O
InChIInChI=1S/C34H61N5O11/c1-6-7-8-9-10-11-12-13-14-15-16-19-26(40)39(22-17-20-35-29(45)33(2,3)49-31(47)37-24-27(41)42)23-18-21-36-30(46)34(4,5)50-32(48)38-25-28(43)44/h6-25H2,1-5H3,(H,35,45)(H,36,46)(H,37,47)(H,38,48)(H,41,42)(H,43,44)
InChIKeyHPGRLUCRFZVOBD-UHFFFAOYSA-N
MW715.89 g/mol
LogP3.71
Rot. Bonds28

About 2-[[1-[3-[3-[[2-(carboxymethylcarbamoyloxy)-2-methylpropanoyl]amino]propyl-tetradecanoylamino]propylamino]-2-methyl-1-oxopropan-2-yl]oxycarbonylamino]acetic acid

2-[[1-[3-[3-[[2-(carboxymethylcarbamoyloxy)-2-methylpropanoyl]amino]propyl-tetradecanoylamino]propylamino]-2-methyl-1-oxopropan-2-yl]oxycarbonylamino]acetic acid (PubChem CID 129139459) has the molecular formula C34H61N5O11 and a molecular weight of 715.89 g/mol. Its IUPAC name is 2-[[1-[3-[3-[[2-(carboxymethylcarbamoyloxy)-2-methylpropanoyl]amino]propyl-tetradecanoylamino]propylamino]-2-methyl-1-oxopropan-2-yl]oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[3-[3-[[2-(carboxymethylcarbamoyloxy)-2-methylpropanoyl]amino]propyl-tetradecanoylamino]propylamino]-2-methyl-1-oxopropan-2-yl]oxycarbonylamino]acetic acid
PubChem CID129139459
Molecular FormulaC34H61N5O11
Molecular Weight715.89 g/mol
Exact Mass715.44
IUPAC Name2-[[1-[3-[3-[[2-(carboxymethylcarbamoyloxy)-2-methylpropanoyl]amino]propyl-tetradecanoylamino]propylamino]-2-methyl-1-oxopropan-2-yl]oxycarbonylamino]acetic acid
SMILESCCCCCCCCCCCCCC(=O)N(CCCNC(=O)C(C)(C)OC(=O)NCC(=O)O)CCCNC(=O)C(C)(C)OC(=O)NCC(=O)O
InChIInChI=1S/C34H61N5O11/c1-6-7-8-9-10-11-12-13-14-15-16-19-26(40)39(22-17-20-35-29(45)33(2,3)49-31(47)37-24-27(41)42)23-18-21-36-30(46)34(4,5)50-32(48)38-25-28(43)44/h6-25H2,1-5H3,(H,35,45)(H,36,46)(H,37,47)(H,38,48)(H,41,42)(H,43,44)
InChIKeyHPGRLUCRFZVOBD-UHFFFAOYSA-N
XLogP3.71
TPSA229.77 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.89
LogP ≤ 53.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[1-[3-[3-[[2-(carboxymethylcarbamoyloxy)-2-methylpropanoyl]amino]propyl-tetradecanoylamino]propylamino]-2-methyl-1-oxopropan-2-yl]oxycarbonylamino]acetic acid with MolForge

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Related Compounds

tert-butyl N-[8-(dibutylamino)-8-oxooctyl]carbamate
CID 54265387
6-(octadecylcarbamoylamino)-N,N-dioctylhexanamide
CID 59961361
N,N-bis[3-[(2-aminoacetyl)amino]propyl]dodecanamide
CID 129151974
[(2S)-1-[3-[3-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]propyl-dodecanoylamino]propylamino]-3-methyl-1-oxobutan-2-yl]azanium
CID 140787333
N',N'-dioctadecyl-N-pentylhexanediamide
CID 174301276
N,N-di(nonyl)octanamide
CID 533141
N,N,N',N'-tetraoctylhexanediamide
CID 18938545
N,N-dioctyltetradecanamide
CID 169083302
3-[decanoyl(2-hydroxyethyl)amino]propanoic acid
CID 132595707
tert-butyl N-[4-(dipropylamino)-4-oxobutyl]carbamate
CID 24689070
N,N-bis(3-hydroxypropyl)icosanamide
CID 102118836
[(2R)-1-[3-[3-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]propyl-octanoylamino]propylamino]-4-methyl-1-oxopentan-2-yl]azanium
CID 140787331

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-[3-[[2-(carboxymethylcarbamoyloxy)-2-methylpropanoyl]amino]propyl-tetradecanoylamino]propylamino]-2-methyl-1-oxopropan-2-yl]oxycarbonylamino]acetic acid?
The IUPAC name of 2-[[1-[3-[3-[[2-(carboxymethylcarbamoyloxy)-2-methylpropanoyl]amino]propyl-tetradecanoylamino]propylamino]-2-methyl-1-oxopropan-2-yl]oxycarbonylamino]acetic acid (CID 129139459) is 2-[[1-[3-[3-[[2-(carboxymethylcarbamoyloxy)-2-methylpropanoyl]amino]propyl-tetradecanoylamino]propylamino]-2-methyl-1-oxopropan-2-yl]oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[[1-[3-[3-[[2-(carboxymethylcarbamoyloxy)-2-methylpropanoyl]amino]propyl-tetradecanoylamino]propylamino]-2-methyl-1-oxopropan-2-yl]oxycarbonylamino]acetic acid?
The canonical SMILES for 2-[[1-[3-[3-[[2-(carboxymethylcarbamoyloxy)-2-methylpropanoyl]amino]propyl-tetradecanoylamino]propylamino]-2-methyl-1-oxopropan-2-yl]oxycarbonylamino]acetic acid is CCCCCCCCCCCCCC(=O)N(CCCNC(=O)C(C)(C)OC(=O)NCC(=O)O)CCCNC(=O)C(C)(C)OC(=O)NCC(=O)O.
What is the InChIKey of 2-[[1-[3-[3-[[2-(carboxymethylcarbamoyloxy)-2-methylpropanoyl]amino]propyl-tetradecanoylamino]propylamino]-2-methyl-1-oxopropan-2-yl]oxycarbonylamino]acetic acid?
The InChIKey is HPGRLUCRFZVOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H61N5O11/c1-6-7-8-9-10-11-12-13-14-15-16-19-26(40)39(22-17-20-35-29(45)33(2,3)49-31(47)37-24-27(41)42)23-18-21-36-30(46)34(4,5)50-32(48)38-25-28(43)44/h6-25H2,1-5H3,(H,35,45)(H,36,46)(H,37,47)(H,38,48)(H,41,42)(H,43,44).
What are the key properties of 2-[[1-[3-[3-[[2-(carboxymethylcarbamoyloxy)-2-methylpropanoyl]amino]propyl-tetradecanoylamino]propylamino]-2-methyl-1-oxopropan-2-yl]oxycarbonylamino]acetic acid?
2-[[1-[3-[3-[[2-(carboxymethylcarbamoyloxy)-2-methylpropanoyl]amino]propyl-tetradecanoylamino]propylamino]-2-methyl-1-oxopropan-2-yl]oxycarbonylamino]acetic acid has a molecular weight of 715.89 g/mol, XLogP of 3.71, 28 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-[3-[[2-(carboxymethylcarbamoyloxy)-2-methylpropanoyl]amino]propyl-tetradecanoylamino]propylamino]-2-methyl-1-oxopropan-2-yl]oxycarbonylamino]acetic acid is sourced from PubChem (CID 129139459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).