[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]oxan-2-yl]methyl acetate

C27H36N2O12 — CID 22812634

IUPAC[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=O)CCCCNC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H36N2O12/c1-16(30)36-15-21-23(38-17(2)31)24(39-18(3)32)25(40-19(4)33)26(41-21)29-22(34)12-8-9-13-28-27(35)37-14-20-10-6-5-7-11-20/h5-7,10-11,21,23-26H,8-9,12-15H2,1-4H3,(H,28,35)(H,29,34)/t21-,23-,24+,25+,26-/m1/s1
InChIKeyDLOVEYPMGYPPJU-BMLQBVLXSA-N
MW580.59 g/mol
LogP1.28
Rot. Bonds13

About [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]oxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]oxan-2-yl]methyl acetate (PubChem CID 22812634) has the molecular formula C27H36N2O12 and a molecular weight of 580.59 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]oxan-2-yl]methyl acetate
PubChem CID22812634
Molecular FormulaC27H36N2O12
Molecular Weight580.59 g/mol
Exact Mass580.23
IUPAC Name[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=O)CCCCNC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H36N2O12/c1-16(30)36-15-21-23(38-17(2)31)24(39-18(3)32)25(40-19(4)33)26(41-21)29-22(34)12-8-9-13-28-27(35)37-14-20-10-6-5-7-11-20/h5-7,10-11,21,23-26H,8-9,12-15H2,1-4H3,(H,28,35)(H,29,34)/t21-,23-,24+,25+,26-/m1/s1
InChIKeyDLOVEYPMGYPPJU-BMLQBVLXSA-N
XLogP1.28
TPSA181.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.59
LogP ≤ 51.28
H-Bond Donors ≤ 52
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

benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]butanoate
CID 23242024
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 122218192
[(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 167207931
[(2R,3R,4S,5R)-4,5-diacetyloxy-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 139648822
benzyl N-[7-oxo-7-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]heptyl]carbamate
CID 22812663
benzyl N-[7-oxo-7-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]heptyl]carbamate
CID 22812665
[(3R,4S,5S)-5-acetyloxy-3,4-dimethyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate
CID 121459049
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 2747766
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 125125539
[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 46837292
[3,4,5-triacetyloxy-6-(butanoylamino)oxan-2-yl]methyl acetate
CID 72826067
methyl 2-(phenylmethoxycarbonylamino)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
CID 102008751

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]oxan-2-yl]methyl acetate (CID 22812634) is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](NC(=O)CCCCNC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]oxan-2-yl]methyl acetate?
The InChIKey is DLOVEYPMGYPPJU-BMLQBVLXSA-N. The full InChI is InChI=1S/C27H36N2O12/c1-16(30)36-15-21-23(38-17(2)31)24(39-18(3)32)25(40-19(4)33)26(41-21)29-22(34)12-8-9-13-28-27(35)37-14-20-10-6-5-7-11-20/h5-7,10-11,21,23-26H,8-9,12-15H2,1-4H3,(H,28,35)(H,29,34)/t21-,23-,24+,25+,26-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]oxan-2-yl]methyl acetate has a molecular weight of 580.59 g/mol, XLogP of 1.28, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 22812634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).