methyl 5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate

C33H42N4O10S2 — CID 176889591

About methyl 5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate

methyl 5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate (PubChem CID 176889591) has the molecular formula C33H42N4O10S2 and a molecular weight of 718.85 g/mol. Its IUPAC name is methyl 5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate
• PubChem CID: 176889591
• Molecular Formula: C33H42N4O10S2
• Molecular Weight: 718.85 g/mol
• Exact Mass: 718.23
• IUPAC Name: methyl 5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate
• SMILES: COC(=O)C1(Sc2ccccc2)CC(O)C(NC(=O)Cn2cc(C3CCCCC3)nn2)C([C@H](O)[C@H](O)COS(=O)(=O)c2ccc(C)cc2)O1
• InChI: InChI=1S/C33H42N4O10S2/c1-21-13-15-24(16-14-21)49(43,44)46-20-27(39)30(41)31-29(34-28(40)19-37-18-25(35-36-37)22-9-5-3-6-10-22)26(38)17-33(47-31,32(42)45-2)48-23-11-7-4-8-12-23/h4,7-8,11-16,18,22,26-27,29-31,38-39,41H,3,5-6,9-10,17,19-20H2,1-2H3,(H,34,40)/t26?,27-,29?,30-,31?,33?/m1/s1
• InChIKey: DFTKLQQQLOHWDQ-CGLHIDKFSA-N
• XLogP: 2.06
• TPSA: 199.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.85
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate?

The IUPAC name of methyl 5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate (CID 176889591) is methyl 5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate.

What is the SMILES notation for methyl 5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate?

The canonical SMILES for methyl 5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate is COC(=O)C1(Sc2ccccc2)CC(O)C(NC(=O)Cn2cc(C3CCCCC3)nn2)C([C@H](O)[C@H](O)COS(=O)(=O)c2ccc(C)cc2)O1.

What is the InChIKey of methyl 5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate?

The InChIKey is DFTKLQQQLOHWDQ-CGLHIDKFSA-N. The full InChI is InChI=1S/C33H42N4O10S2/c1-21-13-15-24(16-14-21)49(43,44)46-20-27(39)30(41)31-29(34-28(40)19-37-18-25(35-36-37)22-9-5-3-6-10-22)26(38)17-33(47-31,32(42)45-2)48-23-11-7-4-8-12-23/h4,7-8,11-16,18,22,26-27,29-31,38-39,41H,3,5-6,9-10,17,19-20H2,1-2H3,(H,34,40)/t26?,27-,29?,30-,31?,33?/m1/s1.

What are the key properties of methyl 5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate?

methyl 5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate has a molecular weight of 718.85 g/mol, XLogP of 2.06, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 176889591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).