benzyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(1,3-dioxoisoindol-2-yl)oxy-4-oxobutanoate

C33H35N3O14 — CID 101048277

IUPACbenzyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(1,3-dioxoisoindol-2-yl)oxy-4-oxobutanoate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1NC(=O)C[C@@H](ON1C(=O)c2ccccc2C1=O)C(=O)OCc1ccccc1
InChIInChI=1S/C33H35N3O14/c1-17(37)34-27-29(48-20(4)40)28(47-19(3)39)25(16-45-18(2)38)49-30(27)35-26(41)14-24(33(44)46-15-21-10-6-5-7-11-21)50-36-31(42)22-12-8-9-13-23(22)32(36)43/h5-13,24-25,27-30H,14-16H2,1-4H3,(H,34,37)(H,35,41)/t24-,25-,27-,28-,29-,30-/m1/s1
InChIKeyCEQZUEOLXYLKCU-LFGPSEMTSA-N
MW697.65 g/mol
LogP0.49
Rot. Bonds13

About benzyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(1,3-dioxoisoindol-2-yl)oxy-4-oxobutanoate

benzyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(1,3-dioxoisoindol-2-yl)oxy-4-oxobutanoate (PubChem CID 101048277) has the molecular formula C33H35N3O14 and a molecular weight of 697.65 g/mol. Its IUPAC name is benzyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(1,3-dioxoisoindol-2-yl)oxy-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(1,3-dioxoisoindol-2-yl)oxy-4-oxobutanoate
PubChem CID101048277
Molecular FormulaC33H35N3O14
Molecular Weight697.65 g/mol
Exact Mass697.21
IUPAC Namebenzyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(1,3-dioxoisoindol-2-yl)oxy-4-oxobutanoate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1NC(=O)C[C@@H](ON1C(=O)c2ccccc2C1=O)C(=O)OCc1ccccc1
InChIInChI=1S/C33H35N3O14/c1-17(37)34-27-29(48-20(4)40)28(47-19(3)39)25(16-45-18(2)38)49-30(27)35-26(41)14-24(33(44)46-15-21-10-6-5-7-11-21)50-36-31(42)22-12-8-9-13-23(22)32(36)43/h5-13,24-25,27-30H,14-16H2,1-4H3,(H,34,37)(H,35,41)/t24-,25-,27-,28-,29-,30-/m1/s1
InChIKeyCEQZUEOLXYLKCU-LFGPSEMTSA-N
XLogP0.49
TPSA219.24 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.65
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze benzyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(1,3-dioxoisoindol-2-yl)oxy-4-oxobutanoate with MolForge

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Related Compounds

2-methoxyethyl (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 102092242
(2S)-4-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 10842286
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
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
tert-butyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 101008024
[(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(1,3-dioxoisoindol-2-yl)propoxy]oxan-2-yl]methyl acetate
CID 124760776
[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(cyclohexylcarbamoylamino)oxan-2-yl]methyl acetate
CID 134864483
benzyl (2S)-4-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(benzenesulfonamido)oxan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 134929909
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 11274104
[(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 benzyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(1,3-dioxoisoindol-2-yl)oxy-4-oxobutanoate?
The IUPAC name of benzyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(1,3-dioxoisoindol-2-yl)oxy-4-oxobutanoate (CID 101048277) is benzyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(1,3-dioxoisoindol-2-yl)oxy-4-oxobutanoate.
What is the SMILES notation for benzyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(1,3-dioxoisoindol-2-yl)oxy-4-oxobutanoate?
The canonical SMILES for benzyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(1,3-dioxoisoindol-2-yl)oxy-4-oxobutanoate is CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1NC(=O)C[C@@H](ON1C(=O)c2ccccc2C1=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(1,3-dioxoisoindol-2-yl)oxy-4-oxobutanoate?
The InChIKey is CEQZUEOLXYLKCU-LFGPSEMTSA-N. The full InChI is InChI=1S/C33H35N3O14/c1-17(37)34-27-29(48-20(4)40)28(47-19(3)39)25(16-45-18(2)38)49-30(27)35-26(41)14-24(33(44)46-15-21-10-6-5-7-11-21)50-36-31(42)22-12-8-9-13-23(22)32(36)43/h5-13,24-25,27-30H,14-16H2,1-4H3,(H,34,37)(H,35,41)/t24-,25-,27-,28-,29-,30-/m1/s1.
What are the key properties of benzyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(1,3-dioxoisoindol-2-yl)oxy-4-oxobutanoate?
benzyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(1,3-dioxoisoindol-2-yl)oxy-4-oxobutanoate has a molecular weight of 697.65 g/mol, XLogP of 0.49, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(1,3-dioxoisoindol-2-yl)oxy-4-oxobutanoate is sourced from PubChem (CID 101048277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).