[(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate

C28H38N4O9S — CID 98221585

IUPAC[(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Sc1nnc(COc2ccc(C(C)(C)C)cc2)n1C
InChIInChI=1S/C28H38N4O9S/c1-15(33)29-23-25(40-18(4)36)24(39-17(3)35)21(13-37-16(2)34)41-26(23)42-27-31-30-22(32(27)8)14-38-20-11-9-19(10-12-20)28(5,6)7/h9-12,21,23-26H,13-14H2,1-8H3,(H,29,33)/t21-,23+,24+,25-,26+/m0/s1
InChIKeyVUEIIBXTOTUGJY-OJGLOBPSSA-N
MW606.70 g/mol
LogP2.44
Rot. Bonds10

About [(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate

[(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate (PubChem CID 98221585) has the molecular formula C28H38N4O9S and a molecular weight of 606.70 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
PubChem CID98221585
Molecular FormulaC28H38N4O9S
Molecular Weight606.70 g/mol
Exact Mass606.24
IUPAC Name[(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Sc1nnc(COc2ccc(C(C)(C)C)cc2)n1C
InChIInChI=1S/C28H38N4O9S/c1-15(33)29-23-25(40-18(4)36)24(39-17(3)35)21(13-37-16(2)34)41-26(23)42-27-31-30-22(32(27)8)14-38-20-11-9-19(10-12-20)28(5,6)7/h9-12,21,23-26H,13-14H2,1-8H3,(H,29,33)/t21-,23+,24+,25-,26+/m0/s1
InChIKeyVUEIIBXTOTUGJY-OJGLOBPSSA-N
XLogP2.44
TPSA157.17 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.70
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
CID 98221588
[5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
CID 71949835
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
CID 98221604
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
CID 163084210
[(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
CID 98407050
[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-chlorophenoxy)methyl]-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
CID 124895751
[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(3-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
CID 124824967
[(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(3-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
CID 124824966
[(2S,3S,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(2-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
CID 98407060
[5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
CID 73399403
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate
CID 98450438
[5-acetamido-3,4-diacetyloxy-6-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
CID 22696440

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate (CID 98221585) is [(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate 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]1Sc1nnc(COc2ccc(C(C)(C)C)cc2)n1C.
What is the InChIKey of [(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate?
The InChIKey is VUEIIBXTOTUGJY-OJGLOBPSSA-N. The full InChI is InChI=1S/C28H38N4O9S/c1-15(33)29-23-25(40-18(4)36)24(39-17(3)35)21(13-37-16(2)34)41-26(23)42-27-31-30-22(32(27)8)14-38-20-11-9-19(10-12-20)28(5,6)7/h9-12,21,23-26H,13-14H2,1-8H3,(H,29,33)/t21-,23+,24+,25-,26+/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate?
[(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 606.70 g/mol, XLogP of 2.44, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 98221585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).