[(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

C29H40N4O9S — CID 98407050

IUPAC[(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
SMILESCCCCCn1c(COc2ccc(C)cc2)nnc1S[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C29H40N4O9S/c1-7-8-9-14-33-24(16-39-22-12-10-17(2)11-13-22)31-32-29(33)43-28-25(30-18(3)34)27(41-21(6)37)26(40-20(5)36)23(42-28)15-38-19(4)35/h10-13,23,25-28H,7-9,14-16H2,1-6H3,(H,30,34)/t23-,25+,26+,27-,28-/m0/s1
InChIKeyIDHMNZSPRJRTPO-PLPYLBSESA-N
MW620.73 g/mol
LogP3.10
Rot. Bonds14

About [(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

[(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 (PubChem CID 98407050) has the molecular formula C29H40N4O9S and a molecular weight of 620.73 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID98407050
Molecular FormulaC29H40N4O9S
Molecular Weight620.73 g/mol
Exact Mass620.25
IUPAC Name[(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
SMILESCCCCCn1c(COc2ccc(C)cc2)nnc1S[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C29H40N4O9S/c1-7-8-9-14-33-24(16-39-22-12-10-17(2)11-13-22)31-32-29(33)43-28-25(30-18(3)34)27(41-21(6)37)26(40-20(5)36)23(42-28)15-38-19(4)35/h10-13,23,25-28H,7-9,14-16H2,1-6H3,(H,30,34)/t23-,25+,26+,27-,28-/m0/s1
InChIKeyIDHMNZSPRJRTPO-PLPYLBSESA-N
XLogP3.10
TPSA157.17 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.73
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
[(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
[(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
[(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
[(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
[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
[5-acetamido-3,4-diacetyloxy-6-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
CID 22696440
[(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
[(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
[(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate
CID 124895642

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCn1c(COc2ccc(C)cc2)nnc1S[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O.
What is the InChIKey of [(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?
The InChIKey is IDHMNZSPRJRTPO-PLPYLBSESA-N. The full InChI is InChI=1S/C29H40N4O9S/c1-7-8-9-14-33-24(16-39-22-12-10-17(2)11-13-22)31-32-29(33)43-28-25(30-18(3)34)27(41-21(6)37)26(40-20(5)36)23(42-28)15-38-19(4)35/h10-13,23,25-28H,7-9,14-16H2,1-6H3,(H,30,34)/t23-,25+,26+,27-,28-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 620.73 g/mol, XLogP of 3.10, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 98407050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).