[5-acetamido-3,4-diacetyloxy-6-[2-[2-(6-aminohexanoylamino)ethoxy]ethoxy]oxan-2-yl]methyl acetate

C24H41N3O11 — CID 139428139

IUPAC[5-acetamido-3,4-diacetyloxy-6-[2-[2-(6-aminohexanoylamino)ethoxy]ethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(OCCOCCNC(=O)CCCCCN)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C24H41N3O11/c1-15(28)27-21-23(37-18(4)31)22(36-17(3)30)19(14-35-16(2)29)38-24(21)34-13-12-33-11-10-26-20(32)8-6-5-7-9-25/h19,21-24H,5-14,25H2,1-4H3,(H,26,32)(H,27,28)
InChIKeyZHAOIURDJBSGTB-UHFFFAOYSA-N
MW547.60 g/mol
LogP-0.69
Rot. Bonds17

About [5-acetamido-3,4-diacetyloxy-6-[2-[2-(6-aminohexanoylamino)ethoxy]ethoxy]oxan-2-yl]methyl acetate

[5-acetamido-3,4-diacetyloxy-6-[2-[2-(6-aminohexanoylamino)ethoxy]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 139428139) has the molecular formula C24H41N3O11 and a molecular weight of 547.60 g/mol. Its IUPAC name is [5-acetamido-3,4-diacetyloxy-6-[2-[2-(6-aminohexanoylamino)ethoxy]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-acetamido-3,4-diacetyloxy-6-[2-[2-(6-aminohexanoylamino)ethoxy]ethoxy]oxan-2-yl]methyl acetate
PubChem CID139428139
Molecular FormulaC24H41N3O11
Molecular Weight547.60 g/mol
Exact Mass547.27
IUPAC Name[5-acetamido-3,4-diacetyloxy-6-[2-[2-(6-aminohexanoylamino)ethoxy]ethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(OCCOCCNC(=O)CCCCCN)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C24H41N3O11/c1-15(28)27-21-23(37-18(4)31)22(36-17(3)30)19(14-35-16(2)29)38-24(21)34-13-12-33-11-10-26-20(32)8-6-5-7-9-25/h19,21-24H,5-14,25H2,1-4H3,(H,26,32)(H,27,28)
InChIKeyZHAOIURDJBSGTB-UHFFFAOYSA-N
XLogP-0.69
TPSA190.81 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.60
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(2-aminoethylamino)-4-oxobutoxy]oxan-2-yl]methyl acetate
CID 11431463
12-[2-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoic acid
CID 137353193
[(2S,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 98106301
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 162711211
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(2-aminoethoxy)ethoxy]oxan-2-yl]methyl acetate;hydrochloride
CID 169492935
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(3-aminopropoxy)oxan-2-yl]methyl acetate
CID 66559736
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]ethoxy]oxan-2-yl]methyl acetate
CID 101243814
[(3R,4R,5S)-5-acetamido-6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[8-(3-azidopropylamino)-8-oxooctanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 171399624
[5-acetamido-3,4-diacetyloxy-6-(2-ethoxyethoxy)oxan-2-yl]methyl acetate
CID 163952927
[5-acetamido-6-[2-[2-[13-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-7-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[(12-methoxy-5-oxododecanoyl)amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 158626528
[(2R,3R,4R,5R,6S)-5-acetamido-6-[2-[[2-[[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]-(4-aminobutyl)amino]acetyl]amino]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 101243817
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(3-aminopropylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate
CID 153340477

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-3,4-diacetyloxy-6-[2-[2-(6-aminohexanoylamino)ethoxy]ethoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [5-acetamido-3,4-diacetyloxy-6-[2-[2-(6-aminohexanoylamino)ethoxy]ethoxy]oxan-2-yl]methyl acetate (CID 139428139) is [5-acetamido-3,4-diacetyloxy-6-[2-[2-(6-aminohexanoylamino)ethoxy]ethoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [5-acetamido-3,4-diacetyloxy-6-[2-[2-(6-aminohexanoylamino)ethoxy]ethoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [5-acetamido-3,4-diacetyloxy-6-[2-[2-(6-aminohexanoylamino)ethoxy]ethoxy]oxan-2-yl]methyl acetate is CC(=O)NC1C(OCCOCCNC(=O)CCCCCN)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [5-acetamido-3,4-diacetyloxy-6-[2-[2-(6-aminohexanoylamino)ethoxy]ethoxy]oxan-2-yl]methyl acetate?
The InChIKey is ZHAOIURDJBSGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O11/c1-15(28)27-21-23(37-18(4)31)22(36-17(3)30)19(14-35-16(2)29)38-24(21)34-13-12-33-11-10-26-20(32)8-6-5-7-9-25/h19,21-24H,5-14,25H2,1-4H3,(H,26,32)(H,27,28).
What are the key properties of [5-acetamido-3,4-diacetyloxy-6-[2-[2-(6-aminohexanoylamino)ethoxy]ethoxy]oxan-2-yl]methyl acetate?
[5-acetamido-3,4-diacetyloxy-6-[2-[2-(6-aminohexanoylamino)ethoxy]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 547.60 g/mol, XLogP of -0.69, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetamido-3,4-diacetyloxy-6-[2-[2-(6-aminohexanoylamino)ethoxy]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 139428139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).