2-(benzenesulfonyl)ethyl (2S)-2-[[(2R)-2-[[(6S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoate

C36H42N2O11S — CID 71165847

IUPAC2-(benzenesulfonyl)ethyl (2S)-2-[[(2R)-2-[[(6S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoate
SMILESCC(=O)NC1[C@@H](OCc2ccccc2)OC2COC(c3ccccc3)O[C@H]2[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)OCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C36H42N2O11S/c1-23(34(41)44-19-20-50(42,43)28-17-11-6-12-18-28)37-33(40)24(2)47-32-30(38-25(3)39)36(45-21-26-13-7-4-8-14-26)48-29-22-46-35(49-31(29)32)27-15-9-5-10-16-27/h4-18,23-24,29-32,35-36H,19-22H2,1-3H3,(H,37,40)(H,38,39)/t23-,24+,29?,30?,31+,32+,35?,36-/m0/s1
InChIKeyALMDKDVHKYSQOO-HDXDXIIDSA-N
MW710.80 g/mol
LogP2.84
Rot. Bonds14

About 2-(benzenesulfonyl)ethyl (2S)-2-[[(2R)-2-[[(6S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoate

2-(benzenesulfonyl)ethyl (2S)-2-[[(2R)-2-[[(6S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoate (PubChem CID 71165847) has the molecular formula C36H42N2O11S and a molecular weight of 710.80 g/mol. Its IUPAC name is 2-(benzenesulfonyl)ethyl (2S)-2-[[(2R)-2-[[(6S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoate.

Molecular Properties

Compound Name2-(benzenesulfonyl)ethyl (2S)-2-[[(2R)-2-[[(6S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoate
PubChem CID71165847
Molecular FormulaC36H42N2O11S
Molecular Weight710.80 g/mol
Exact Mass710.25
IUPAC Name2-(benzenesulfonyl)ethyl (2S)-2-[[(2R)-2-[[(6S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoate
SMILESCC(=O)NC1[C@@H](OCc2ccccc2)OC2COC(c3ccccc3)O[C@H]2[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)OCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C36H42N2O11S/c1-23(34(41)44-19-20-50(42,43)28-17-11-6-12-18-28)37-33(40)24(2)47-32-30(38-25(3)39)36(45-21-26-13-7-4-8-14-26)48-29-22-46-35(49-31(29)32)27-15-9-5-10-16-27/h4-18,23-24,29-32,35-36H,19-22H2,1-3H3,(H,37,40)(H,38,39)/t23-,24+,29?,30?,31+,32+,35?,36-/m0/s1
InChIKeyALMDKDVHKYSQOO-HDXDXIIDSA-N
XLogP2.84
TPSA164.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.80
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-(benzenesulfonyl)ethyl (2S)-2-[[(2R)-2-[[(6S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoate with MolForge

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Related Compounds

2-(benzenesulfonyl)ethyl (2R)-2-[(3R,4R,5S,6R)-3-acetamido-5-fluoro-2-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl]oxypropanoate
CID 140016497
(2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-N-(2-methylpropyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
CID 10600096
ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-acetamido-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxypropanoate
CID 11714836
(2R,4aR,6R,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-N-(2-methylpropyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
CID 11798243
S-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanethioate
CID 134917573
methyl 5-acetamido-4-acetyloxy-2-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate
CID 154711314
Methyl 2-N-Benzylamino-2,3-dideoxy-4,6-O-(phenyl methylene)-3-C-phenylsulfonyl a\-D-glucopyranoside
CID 168307734
Methyl 2-N-Benzylamino-2,3-dideoxy-4,6-O-(phenyl methylene)-3-C-phenylsulfonyl b\-D-glucopyranoside
CID 168307735
2-(benzenesulfonyl)ethyl (2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-bis(phenylmethoxy)phosphoryloxy-5-fluoro-6-(phenylmethoxymethyl)oxan-4-yl]oxypropanoate
CID 12150869
2-[[7-Acetamido-6-(4-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 18888114
2-[[7-Acetamido-6-(4-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
CID 18888195
N-[(4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
CID 102223968

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)ethyl (2S)-2-[[(2R)-2-[[(6S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoate?
The IUPAC name of 2-(benzenesulfonyl)ethyl (2S)-2-[[(2R)-2-[[(6S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoate (CID 71165847) is 2-(benzenesulfonyl)ethyl (2S)-2-[[(2R)-2-[[(6S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoate.
What is the SMILES notation for 2-(benzenesulfonyl)ethyl (2S)-2-[[(2R)-2-[[(6S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoate?
The canonical SMILES for 2-(benzenesulfonyl)ethyl (2S)-2-[[(2R)-2-[[(6S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoate is CC(=O)NC1[C@@H](OCc2ccccc2)OC2COC(c3ccccc3)O[C@H]2[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)OCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)ethyl (2S)-2-[[(2R)-2-[[(6S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoate?
The InChIKey is ALMDKDVHKYSQOO-HDXDXIIDSA-N. The full InChI is InChI=1S/C36H42N2O11S/c1-23(34(41)44-19-20-50(42,43)28-17-11-6-12-18-28)37-33(40)24(2)47-32-30(38-25(3)39)36(45-21-26-13-7-4-8-14-26)48-29-22-46-35(49-31(29)32)27-15-9-5-10-16-27/h4-18,23-24,29-32,35-36H,19-22H2,1-3H3,(H,37,40)(H,38,39)/t23-,24+,29?,30?,31+,32+,35?,36-/m0/s1.
What are the key properties of 2-(benzenesulfonyl)ethyl (2S)-2-[[(2R)-2-[[(6S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoate?
2-(benzenesulfonyl)ethyl (2S)-2-[[(2R)-2-[[(6S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoate has a molecular weight of 710.80 g/mol, XLogP of 2.84, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)ethyl (2S)-2-[[(2R)-2-[[(6S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoate is sourced from PubChem (CID 71165847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).