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

C34H43N3O14S — CID 134929909

IUPACbenzyl (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
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)[C@H](NS(=O)(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H43N3O14S/c1-20(38)46-19-26-29(48-21(2)39)30(49-22(3)40)28(37-52(44,45)24-15-11-8-12-16-24)31(50-26)36-27(41)17-25(35-33(43)51-34(4,5)6)32(42)47-18-23-13-9-7-10-14-23/h7-16,25-26,28-31,37H,17-19H2,1-6H3,(H,35,43)(H,36,41)/t25-,26+,28+,29+,30+,31+/m0/s1
InChIKeySNTPNZBCOLYUNE-MJCYOTSPSA-N
MW749.79 g/mol
LogP1.63
Rot. Bonds14

About 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

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 (PubChem CID 134929909) has the molecular formula C34H43N3O14S and a molecular weight of 749.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID134929909
Molecular FormulaC34H43N3O14S
Molecular Weight749.79 g/mol
Exact Mass749.25
IUPAC Namebenzyl (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
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)[C@H](NS(=O)(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H43N3O14S/c1-20(38)46-19-26-29(48-21(2)39)30(49-22(3)40)28(37-52(44,45)24-15-11-8-12-16-24)31(50-26)36-27(41)17-25(35-33(43)51-34(4,5)6)32(42)47-18-23-13-9-7-10-14-23/h7-16,25-26,28-31,37H,17-19H2,1-6H3,(H,35,43)(H,36,41)/t25-,26+,28+,29+,30+,31+/m0/s1
InChIKeySNTPNZBCOLYUNE-MJCYOTSPSA-N
XLogP1.63
TPSA228.03 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.79
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
CID 11964093
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
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]oxan-2-yl]methyl acetate
CID 98299230
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
benzyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate
CID 11192992
(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 102068558
[(2R,3S,4R,5R)-4,6-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102193652
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
[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 46837292
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OC[C@H]1O[C@@H](NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)[C@H](NS(=O)(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of 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?
The InChIKey is SNTPNZBCOLYUNE-MJCYOTSPSA-N. The full InChI is InChI=1S/C34H43N3O14S/c1-20(38)46-19-26-29(48-21(2)39)30(49-22(3)40)28(37-52(44,45)24-15-11-8-12-16-24)31(50-26)36-27(41)17-25(35-33(43)51-34(4,5)6)32(42)47-18-23-13-9-7-10-14-23/h7-16,25-26,28-31,37H,17-19H2,1-6H3,(H,35,43)(H,36,41)/t25-,26+,28+,29+,30+,31+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 749.79 g/mol, XLogP of 1.63, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134929909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).