[5-acetamido-3,4-diacetyloxy-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfanyl]oxan-2-yl]methyl acetate

C24H40N2O10S — CID 21058824

IUPAC[5-acetamido-3,4-diacetyloxy-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfanyl]oxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(SCCCCCNC(=O)OC(C)(C)C)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C24H40N2O10S/c1-14(27)26-19-21(34-17(4)30)20(33-16(3)29)18(13-32-15(2)28)35-22(19)37-12-10-8-9-11-25-23(31)36-24(5,6)7/h18-22H,8-13H2,1-7H3,(H,25,31)(H,26,27)
InChIKeyBQHGYZKWDQNTDU-UHFFFAOYSA-N
MW548.66 g/mol
LogP2.07
Rot. Bonds12

About [5-acetamido-3,4-diacetyloxy-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfanyl]oxan-2-yl]methyl acetate

[5-acetamido-3,4-diacetyloxy-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfanyl]oxan-2-yl]methyl acetate (PubChem CID 21058824) has the molecular formula C24H40N2O10S and a molecular weight of 548.66 g/mol. Its IUPAC name is [5-acetamido-3,4-diacetyloxy-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-acetamido-3,4-diacetyloxy-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfanyl]oxan-2-yl]methyl acetate
PubChem CID21058824
Molecular FormulaC24H40N2O10S
Molecular Weight548.66 g/mol
Exact Mass548.24
IUPAC Name[5-acetamido-3,4-diacetyloxy-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfanyl]oxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(SCCCCCNC(=O)OC(C)(C)C)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C24H40N2O10S/c1-14(27)26-19-21(34-17(4)30)20(33-16(3)29)18(13-32-15(2)28)35-22(19)37-12-10-8-9-11-25-23(31)36-24(5,6)7/h18-22H,8-13H2,1-7H3,(H,25,31)(H,26,27)
InChIKeyBQHGYZKWDQNTDU-UHFFFAOYSA-N
XLogP2.07
TPSA155.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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,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,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-ynylsulfanyloxan-2-yl]methyl acetate
CID 176722795
(2,3,4,5,6-pentafluorophenyl) 6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate
CID 123821967
[5-acetamido-3,4-diacetyloxy-6-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate
CID 123566557
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]oxan-2-yl]methyl acetate
CID 11663767
[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-acetylsulfanyloxan-2-yl]methyl acetate
CID 51055978
[5-acetamido-3,4-dimethyl-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylsulfanyl]oxan-2-yl]methyl acetate
CID 159823620
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(2-ethenylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate
CID 139262900
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(6-hydroxyhexylsulfanyl)oxan-2-yl]methyl acetate
CID 22812650
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate
CID 10787445
[(2R,3S,4R,5R,6S)-5-acetamido-6-[[3-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]-5-(chloromethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 102303040
[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methyl acetate
CID 129420630

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-3,4-diacetyloxy-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfanyl]oxan-2-yl]methyl acetate?
The IUPAC name of [5-acetamido-3,4-diacetyloxy-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfanyl]oxan-2-yl]methyl acetate (CID 21058824) is [5-acetamido-3,4-diacetyloxy-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfanyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [5-acetamido-3,4-diacetyloxy-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfanyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [5-acetamido-3,4-diacetyloxy-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfanyl]oxan-2-yl]methyl acetate is CC(=O)NC1C(SCCCCCNC(=O)OC(C)(C)C)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [5-acetamido-3,4-diacetyloxy-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfanyl]oxan-2-yl]methyl acetate?
The InChIKey is BQHGYZKWDQNTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O10S/c1-14(27)26-19-21(34-17(4)30)20(33-16(3)29)18(13-32-15(2)28)35-22(19)37-12-10-8-9-11-25-23(31)36-24(5,6)7/h18-22H,8-13H2,1-7H3,(H,25,31)(H,26,27).
What are the key properties of [5-acetamido-3,4-diacetyloxy-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfanyl]oxan-2-yl]methyl acetate?
[5-acetamido-3,4-diacetyloxy-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 548.66 g/mol, XLogP of 2.07, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetamido-3,4-diacetyloxy-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 21058824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).