[3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane

C32H66N2O10 — CID 164556609

IUPAC[3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane
SMILESCC.CC.CC.CCCN(CC(=O)OCCC(O)C(O)CCOC(=O)CN(CCC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H48N2O10.3C2H6/c1-9-13-27(23(33)37-25(3,4)5)17-21(31)35-15-11-19(29)20(30)12-16-36-22(32)18-28(14-10-2)24(34)38-26(6,7)8;3*1-2/h19-20,29-30H,9-18H2,1-8H3;3*1-2H3
InChIKeyPLCKHAWTLOWCLG-UHFFFAOYSA-N
MW638.88 g/mol
LogP5.95
Rot. Bonds15

About [3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane

[3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane (PubChem CID 164556609) has the molecular formula C32H66N2O10 and a molecular weight of 638.88 g/mol. Its IUPAC name is [3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane.

Molecular Properties

Compound Name[3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane
PubChem CID164556609
Molecular FormulaC32H66N2O10
Molecular Weight638.88 g/mol
Exact Mass638.47
IUPAC Name[3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane
SMILESCC.CC.CC.CCCN(CC(=O)OCCC(O)C(O)CCOC(=O)CN(CCC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H48N2O10.3C2H6/c1-9-13-27(23(33)37-25(3,4)5)17-21(31)35-15-11-19(29)20(30)12-16-36-22(32)18-28(14-10-2)24(34)38-26(6,7)8;3*1-2/h19-20,29-30H,9-18H2,1-8H3;3*1-2H3
InChIKeyPLCKHAWTLOWCLG-UHFFFAOYSA-N
XLogP5.95
TPSA152.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.88
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane with MolForge

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Related Compounds

ethyl 2-[3-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 86655973
butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate
CID 87489537
tert-butyl N-[3-(4-aminophenyl)-3-hydroxypropyl]-N-propylcarbamate
CID 123841840
3-[3-butanoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl butanoate
CID 123332109
tert-butyl N,N-bis(2-hydroxypentyl)carbamate
CID 165352440
tert-butyl N-(2-phosphanylethyl)-N-propylcarbamate
CID 145297430
(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propanoic acid
CID 170277244
tert-butyl N-(2-cyclobutyl-2-oxoethyl)-N-propylcarbamate
CID 165468562
2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-sulfanylacetyl)oxyethyl]amino]ethyl 2-sulfanylacetate
CID 91117825
tert-butyl N-(2-amino-2-oxoethyl)-N-(2-methoxyethyl)carbamate
CID 130748777
tert-butyl N-ethyl-N-[(3R)-3-hydroxypentyl]carbamate
CID 89169679
tert-butyl N-[(6R)-6-chlorooctyl]-N-propylcarbamate
CID 129405651

Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane?
The IUPAC name of [3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane (CID 164556609) is [3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane.
What is the SMILES notation for [3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane?
The canonical SMILES for [3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane is CC.CC.CC.CCCN(CC(=O)OCCC(O)C(O)CCOC(=O)CN(CCC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of [3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane?
The InChIKey is PLCKHAWTLOWCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N2O10.3C2H6/c1-9-13-27(23(33)37-25(3,4)5)17-21(31)35-15-11-19(29)20(30)12-16-36-22(32)18-28(14-10-2)24(34)38-26(6,7)8;3*1-2/h19-20,29-30H,9-18H2,1-8H3;3*1-2H3.
What are the key properties of [3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane?
[3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane has a molecular weight of 638.88 g/mol, XLogP of 5.95, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane is sourced from PubChem (CID 164556609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).