benzyl 12-[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propan-2-ylamino]-12-oxododecanoate

C36H59NO9 — CID 142489228

IUPACbenzyl 12-[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propan-2-ylamino]-12-oxododecanoate
SMILESCC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)NC(=O)CCCCCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C36H59NO9/c1-35(2,3)45-33(40)22-24-42-27-30(28-43-25-23-34(41)46-36(4,5)6)37-31(38)20-16-11-9-7-8-10-12-17-21-32(39)44-26-29-18-14-13-15-19-29/h13-15,18-19,30H,7-12,16-17,20-28H2,1-6H3,(H,37,38)
InChIKeyNALWDXBEXLXRAN-UHFFFAOYSA-N
MW649.87 g/mol
LogP6.61
Rot. Bonds24

About benzyl 12-[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propan-2-ylamino]-12-oxododecanoate

benzyl 12-[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propan-2-ylamino]-12-oxododecanoate (PubChem CID 142489228) has the molecular formula C36H59NO9 and a molecular weight of 649.87 g/mol. Its IUPAC name is benzyl 12-[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propan-2-ylamino]-12-oxododecanoate.

Molecular Properties

Compound Namebenzyl 12-[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propan-2-ylamino]-12-oxododecanoate
PubChem CID142489228
Molecular FormulaC36H59NO9
Molecular Weight649.87 g/mol
Exact Mass649.42
IUPAC Namebenzyl 12-[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propan-2-ylamino]-12-oxododecanoate
SMILESCC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)NC(=O)CCCCCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C36H59NO9/c1-35(2,3)45-33(40)22-24-42-27-30(28-43-25-23-34(41)46-36(4,5)6)37-31(38)20-16-11-9-7-8-10-12-17-21-32(39)44-26-29-18-14-13-15-19-29/h13-15,18-19,30H,7-12,16-17,20-28H2,1-6H3,(H,37,38)
InChIKeyNALWDXBEXLXRAN-UHFFFAOYSA-N
XLogP6.61
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.87
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl 12-[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propan-2-ylamino]-12-oxododecanoate with MolForge

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Related Compounds

1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate
CID 163282836
5-O-benzyl 1-O-tert-butyl 2-[3-[2-[2-[2-[2-[[1-hydroxy-16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioate
CID 163708801
8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate
CID 163596511
1-O-benzyl 9-O-tert-butyl (3R)-3-(2-diazoacetyl)nonanedioate
CID 160552493
1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate
CID 71052788
5-O-benzyl 1-O-tert-butyl 2-[10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoylamino]pentanedioate
CID 59687925
8-O-tert-butyl 1-O-methyl (2S)-2-(phenylmethoxycarbonylamino)octanedioate
CID 67268416
benzyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetyl]oxybutanoate
CID 138698596
1-O-benzyl 8-O-tert-butyl 2-ethyloctanedioate
CID 175166959
benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132103
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
tert-butyl 5-[2-[4-(4-oxo-4-phenylmethoxybutyl)piperazin-1-yl]ethoxy]pentanoate
CID 163463594

Frequently Asked Questions

What is the IUPAC name of benzyl 12-[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propan-2-ylamino]-12-oxododecanoate?
The IUPAC name of benzyl 12-[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propan-2-ylamino]-12-oxododecanoate (CID 142489228) is benzyl 12-[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propan-2-ylamino]-12-oxododecanoate.
What is the SMILES notation for benzyl 12-[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propan-2-ylamino]-12-oxododecanoate?
The canonical SMILES for benzyl 12-[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propan-2-ylamino]-12-oxododecanoate is CC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)NC(=O)CCCCCCCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 12-[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propan-2-ylamino]-12-oxododecanoate?
The InChIKey is NALWDXBEXLXRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59NO9/c1-35(2,3)45-33(40)22-24-42-27-30(28-43-25-23-34(41)46-36(4,5)6)37-31(38)20-16-11-9-7-8-10-12-17-21-32(39)44-26-29-18-14-13-15-19-29/h13-15,18-19,30H,7-12,16-17,20-28H2,1-6H3,(H,37,38).
What are the key properties of benzyl 12-[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propan-2-ylamino]-12-oxododecanoate?
benzyl 12-[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propan-2-ylamino]-12-oxododecanoate has a molecular weight of 649.87 g/mol, XLogP of 6.61, 24 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 12-[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propan-2-ylamino]-12-oxododecanoate is sourced from PubChem (CID 142489228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).