[5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[3,3-dimethyl-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate

C38H58N4O16 — CID 138660215

IUPAC[5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[3,3-dimethyl-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(OCCOCCOCCOCCNC(=O)CC(C)(C)CNC(=O)CNC(=O)OCc2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C38H58N4O16/c1-25(43)42-33-35(57-28(4)46)34(56-27(3)45)30(23-54-26(2)44)58-36(33)53-19-18-52-17-16-51-15-14-50-13-12-39-31(47)20-38(5,6)24-41-32(48)21-40-37(49)55-22-29-10-8-7-9-11-29/h7-11,30,33-36H,12-24H2,1-6H3,(H,39,47)(H,40,49)(H,41,48)(H,42,43)
InChIKeyJZZYWIVUHHSDEU-UHFFFAOYSA-N
MW826.89 g/mol
LogP0.28
Rot. Bonds26

About [5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[3,3-dimethyl-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate

[5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[3,3-dimethyl-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 138660215) has the molecular formula C38H58N4O16 and a molecular weight of 826.89 g/mol. Its IUPAC name is [5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[3,3-dimethyl-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[3,3-dimethyl-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
PubChem CID138660215
Molecular FormulaC38H58N4O16
Molecular Weight826.89 g/mol
Exact Mass826.38
IUPAC Name[5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[3,3-dimethyl-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(OCCOCCOCCOCCNC(=O)CC(C)(C)CNC(=O)CNC(=O)OCc2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C38H58N4O16/c1-25(43)42-33-35(57-28(4)46)34(56-27(3)45)30(23-54-26(2)44)58-36(33)53-19-18-52-17-16-51-15-14-50-13-12-39-31(47)20-38(5,6)24-41-32(48)21-40-37(49)55-22-29-10-8-7-9-11-29/h7-11,30,33-36H,12-24H2,1-6H3,(H,39,47)(H,40,49)(H,41,48)(H,42,43)
InChIKeyJZZYWIVUHHSDEU-UHFFFAOYSA-N
XLogP0.28
TPSA250.68 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.89
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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

[(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 167207931
benzyl 2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetate;methane
CID 157364947
[(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 155573509
[5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate
CID 134310218
[(2S,3R,4S,5S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-carbamoyloxyoxan-2-yl]oxy-6-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 118887957
benzyl 12-[[2-[3-[2-[2-[2-[(3S,4S,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]-5-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-12-oxododecanoate
CID 157021150
benzyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetate
CID 70377649
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609
benzyl (2S)-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoate
CID 88542764
[5-acetamido-3,4-diacetyloxy-6-[2-[2-(6-aminohexanoylamino)ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 139428139
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 2747766
[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 46837292

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[3,3-dimethyl-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[3,3-dimethyl-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate (CID 138660215) is [5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[3,3-dimethyl-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[3,3-dimethyl-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[3,3-dimethyl-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate is CC(=O)NC1C(OCCOCCOCCOCCNC(=O)CC(C)(C)CNC(=O)CNC(=O)OCc2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[3,3-dimethyl-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?
The InChIKey is JZZYWIVUHHSDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58N4O16/c1-25(43)42-33-35(57-28(4)46)34(56-27(3)45)30(23-54-26(2)44)58-36(33)53-19-18-52-17-16-51-15-14-50-13-12-39-31(47)20-38(5,6)24-41-32(48)21-40-37(49)55-22-29-10-8-7-9-11-29/h7-11,30,33-36H,12-24H2,1-6H3,(H,39,47)(H,40,49)(H,41,48)(H,42,43).
What are the key properties of [5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[3,3-dimethyl-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?
[5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[3,3-dimethyl-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 826.89 g/mol, XLogP of 0.28, 26 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[3,3-dimethyl-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 138660215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).