methyl 3-[4-[1-acetyloxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyphenyl]-2-[[(2R)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-methylbutyl]amino]propanoate

C58H62N6O13S3 — CID 87689919

About methyl 3-[4-[1-acetyloxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyphenyl]-2-[[(2R)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-methylbutyl]amino]propanoate

methyl 3-[4-[1-acetyloxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyphenyl]-2-[[(2R)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-methylbutyl]amino]propanoate (PubChem CID 87689919) has the molecular formula C58H62N6O13S3 and a molecular weight of 1147.36 g/mol. Its IUPAC name is methyl 3-[4-[1-acetyloxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyphenyl]-2-[[(2R)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-methylbutyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[1-acetyloxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyphenyl]-2-[[(2R)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-methylbutyl]amino]propanoate
• PubChem CID: 87689919
• Molecular Formula: C58H62N6O13S3
• Molecular Weight: 1147.36 g/mol
• Exact Mass: 1146.35
• IUPAC Name: methyl 3-[4-[1-acetyloxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyphenyl]-2-[[(2R)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-methylbutyl]amino]propanoate
• SMILES: COC(=O)C(Cc1ccc(OC(COC(C)=O)COS(=O)(=O)c2ccc(C)cc2)cc1)NC[C@@H](C(C)C)n1cc(COc2ccc3nc(S(=O)(=O)NC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)sc3c2)nn1
• InChI: InChI=1S/C58H62N6O13S3/c1-38(2)54(33-59-53(56(66)73-7)31-41-15-21-48(22-16-41)77-50(36-74-40(4)65)37-76-80(69,70)51-28-13-39(3)14-29-51)64-34-45(61-63-64)35-75-49-27-30-52-55(32-49)78-57(60-52)79(67,68)62-58(42-11-9-8-10-12-42,43-17-23-46(71-5)24-18-43)44-19-25-47(72-6)26-20-44/h8-30,32,34,38,50,53-54,59,62H,31,33,35-37H2,1-7H3/t50?,53?,54-/m0/s1
• InChIKey: ZBULNIPWAZIQGB-CNTDFSTISA-N
• XLogP: 8.35
• TPSA: 234.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.36
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[1-acetyloxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyphenyl]-2-[[(2R)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-methylbutyl]amino]propanoate?

The IUPAC name of methyl 3-[4-[1-acetyloxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyphenyl]-2-[[(2R)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-methylbutyl]amino]propanoate (CID 87689919) is methyl 3-[4-[1-acetyloxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyphenyl]-2-[[(2R)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-methylbutyl]amino]propanoate.

What is the SMILES notation for methyl 3-[4-[1-acetyloxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyphenyl]-2-[[(2R)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-methylbutyl]amino]propanoate?

The canonical SMILES for methyl 3-[4-[1-acetyloxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyphenyl]-2-[[(2R)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-methylbutyl]amino]propanoate is COC(=O)C(Cc1ccc(OC(COC(C)=O)COS(=O)(=O)c2ccc(C)cc2)cc1)NC[C@@H](C(C)C)n1cc(COc2ccc3nc(S(=O)(=O)NC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)sc3c2)nn1.

What is the InChIKey of methyl 3-[4-[1-acetyloxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyphenyl]-2-[[(2R)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-methylbutyl]amino]propanoate?

The InChIKey is ZBULNIPWAZIQGB-CNTDFSTISA-N. The full InChI is InChI=1S/C58H62N6O13S3/c1-38(2)54(33-59-53(56(66)73-7)31-41-15-21-48(22-16-41)77-50(36-74-40(4)65)37-76-80(69,70)51-28-13-39(3)14-29-51)64-34-45(61-63-64)35-75-49-27-30-52-55(32-49)78-57(60-52)79(67,68)62-58(42-11-9-8-10-12-42,43-17-23-46(71-5)24-18-43)44-19-25-47(72-6)26-20-44/h8-30,32,34,38,50,53-54,59,62H,31,33,35-37H2,1-7H3/t50?,53?,54-/m0/s1.

What are the key properties of methyl 3-[4-[1-acetyloxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyphenyl]-2-[[(2R)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-methylbutyl]amino]propanoate?

methyl 3-[4-[1-acetyloxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyphenyl]-2-[[(2R)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-methylbutyl]amino]propanoate has a molecular weight of 1147.36 g/mol, XLogP of 8.35, 27 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[1-acetyloxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyphenyl]-2-[[(2R)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-methylbutyl]amino]propanoate is sourced from PubChem (CID 87689919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).