[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-cyclohexylsulfanyl-5-[[(2S)-2-(methanesulfonamido)-4-phenylbutanoyl]amino]oxan-2-yl]methyl acetate

C29H42N2O10S2 — CID 24740869

IUPAC[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-cyclohexylsulfanyl-5-[[(2S)-2-(methanesulfonamido)-4-phenylbutanoyl]amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](SC2CCCCC2)[C@H](NC(=O)[C@H](CCc2ccccc2)NS(C)(=O)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H42N2O10S2/c1-18(32)38-17-24-26(39-19(2)33)27(40-20(3)34)25(29(41-24)42-22-13-9-6-10-14-22)30-28(35)23(31-43(4,36)37)16-15-21-11-7-5-8-12-21/h5,7-8,11-12,22-27,29,31H,6,9-10,13-17H2,1-4H3,(H,30,35)/t23-,24+,25+,26+,27+,29+/m0/s1
InChIKeyNYHCDIPDEOSVKM-VUKPHJNGSA-N
MW642.79 g/mol
LogP2.24
Rot. Bonds13

About [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-cyclohexylsulfanyl-5-[[(2S)-2-(methanesulfonamido)-4-phenylbutanoyl]amino]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-cyclohexylsulfanyl-5-[[(2S)-2-(methanesulfonamido)-4-phenylbutanoyl]amino]oxan-2-yl]methyl acetate (PubChem CID 24740869) has the molecular formula C29H42N2O10S2 and a molecular weight of 642.79 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-cyclohexylsulfanyl-5-[[(2S)-2-(methanesulfonamido)-4-phenylbutanoyl]amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-cyclohexylsulfanyl-5-[[(2S)-2-(methanesulfonamido)-4-phenylbutanoyl]amino]oxan-2-yl]methyl acetate
PubChem CID24740869
Molecular FormulaC29H42N2O10S2
Molecular Weight642.79 g/mol
Exact Mass642.23
IUPAC Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-cyclohexylsulfanyl-5-[[(2S)-2-(methanesulfonamido)-4-phenylbutanoyl]amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](SC2CCCCC2)[C@H](NC(=O)[C@H](CCc2ccccc2)NS(C)(=O)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H42N2O10S2/c1-18(32)38-17-24-26(39-19(2)33)27(40-20(3)34)25(29(41-24)42-22-13-9-6-10-14-22)30-28(35)23(31-43(4,36)37)16-15-21-11-7-5-8-12-21/h5,7-8,11-12,22-27,29,31H,6,9-10,13-17H2,1-4H3,(H,30,35)/t23-,24+,25+,26+,27+,29+/m0/s1
InChIKeyNYHCDIPDEOSVKM-VUKPHJNGSA-N
XLogP2.24
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-cyclohexylsulfanyl-5-[[(2S)-2-(methanesulfonamido)-4-phenylbutanoyl]amino]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-bis(phenylmethoxy)phosphorylsulfanyloxan-2-yl]methyl acetate
CID 102159262
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 67206377
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 124717891
[(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
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 125125539
[(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
[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methyl-1-(methylamino)-1-oxopropan-2-yl]sulfanyl-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 122387407
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate
CID 40746907
[(2S,3S,4S,5R,6R)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1R)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate
CID 124865374
benzyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetate
CID 70377649
[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-acetylsulfanyloxan-2-yl]methyl acetate
CID 51055978

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-cyclohexylsulfanyl-5-[[(2S)-2-(methanesulfonamido)-4-phenylbutanoyl]amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-cyclohexylsulfanyl-5-[[(2S)-2-(methanesulfonamido)-4-phenylbutanoyl]amino]oxan-2-yl]methyl acetate (CID 24740869) is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-cyclohexylsulfanyl-5-[[(2S)-2-(methanesulfonamido)-4-phenylbutanoyl]amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-cyclohexylsulfanyl-5-[[(2S)-2-(methanesulfonamido)-4-phenylbutanoyl]amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-cyclohexylsulfanyl-5-[[(2S)-2-(methanesulfonamido)-4-phenylbutanoyl]amino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](SC2CCCCC2)[C@H](NC(=O)[C@H](CCc2ccccc2)NS(C)(=O)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-cyclohexylsulfanyl-5-[[(2S)-2-(methanesulfonamido)-4-phenylbutanoyl]amino]oxan-2-yl]methyl acetate?
The InChIKey is NYHCDIPDEOSVKM-VUKPHJNGSA-N. The full InChI is InChI=1S/C29H42N2O10S2/c1-18(32)38-17-24-26(39-19(2)33)27(40-20(3)34)25(29(41-24)42-22-13-9-6-10-14-22)30-28(35)23(31-43(4,36)37)16-15-21-11-7-5-8-12-21/h5,7-8,11-12,22-27,29,31H,6,9-10,13-17H2,1-4H3,(H,30,35)/t23-,24+,25+,26+,27+,29+/m0/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-cyclohexylsulfanyl-5-[[(2S)-2-(methanesulfonamido)-4-phenylbutanoyl]amino]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-cyclohexylsulfanyl-5-[[(2S)-2-(methanesulfonamido)-4-phenylbutanoyl]amino]oxan-2-yl]methyl acetate has a molecular weight of 642.79 g/mol, XLogP of 2.24, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-cyclohexylsulfanyl-5-[[(2S)-2-(methanesulfonamido)-4-phenylbutanoyl]amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 24740869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).