(2S)-2-[[2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]acetyl]amino]-2-methyl-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methoxy]propanoic acid

C53H52N6O13S3 — CID 87565995

About (2S)-2-[[2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]acetyl]amino]-2-methyl-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methoxy]propanoic acid

(2S)-2-[[2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]acetyl]amino]-2-methyl-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methoxy]propanoic acid (PubChem CID 87565995) has the molecular formula C53H52N6O13S3 and a molecular weight of 1077.23 g/mol. Its IUPAC name is (2S)-2-[[2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]acetyl]amino]-2-methyl-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]acetyl]amino]-2-methyl-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methoxy]propanoic acid
• PubChem CID: 87565995
• Molecular Formula: C53H52N6O13S3
• Molecular Weight: 1077.23 g/mol
• Exact Mass: 1076.28
• IUPAC Name: (2S)-2-[[2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]acetyl]amino]-2-methyl-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methoxy]propanoic acid
• SMILES: COc1ccc(C(NS(=O)(=O)c2nc3ccc(OCc4cn(CC(=O)N[C@@](C)(COCc5cccc(OCCOS(=O)(=O)c6ccc(C)cc6)c5)C(=O)O)nn4)cc3s2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C53H52N6O13S3/c1-36-13-24-46(25-14-36)75(65,66)72-28-27-70-44-12-8-9-37(29-44)33-69-35-52(2,50(61)62)55-49(60)32-59-31-41(56-58-59)34-71-45-23-26-47-48(30-45)73-51(54-47)74(63,64)57-53(38-10-6-5-7-11-38,39-15-19-42(67-3)20-16-39)40-17-21-43(68-4)22-18-40/h5-26,29-31,57H,27-28,32-35H2,1-4H3,(H,55,60)(H,61,62)/t52-/m0/s1
• InChIKey: BTYIOJBUBMTNLJ-MPLRIKRWSA-N
• XLogP: 7.02
• TPSA: 245.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.23
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2S)-2-[[2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]acetyl]amino]-2-methyl-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methoxy]propanoic acid?

The IUPAC name of (2S)-2-[[2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]acetyl]amino]-2-methyl-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methoxy]propanoic acid (CID 87565995) is (2S)-2-[[2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]acetyl]amino]-2-methyl-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]acetyl]amino]-2-methyl-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methoxy]propanoic acid?

The canonical SMILES for (2S)-2-[[2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]acetyl]amino]-2-methyl-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methoxy]propanoic acid is COc1ccc(C(NS(=O)(=O)c2nc3ccc(OCc4cn(CC(=O)N[C@@](C)(COCc5cccc(OCCOS(=O)(=O)c6ccc(C)cc6)c5)C(=O)O)nn4)cc3s2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of (2S)-2-[[2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]acetyl]amino]-2-methyl-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methoxy]propanoic acid?

The InChIKey is BTYIOJBUBMTNLJ-MPLRIKRWSA-N. The full InChI is InChI=1S/C53H52N6O13S3/c1-36-13-24-46(25-14-36)75(65,66)72-28-27-70-44-12-8-9-37(29-44)33-69-35-52(2,50(61)62)55-49(60)32-59-31-41(56-58-59)34-71-45-23-26-47-48(30-45)73-51(54-47)74(63,64)57-53(38-10-6-5-7-11-38,39-15-19-42(67-3)20-16-39)40-17-21-43(68-4)22-18-40/h5-26,29-31,57H,27-28,32-35H2,1-4H3,(H,55,60)(H,61,62)/t52-/m0/s1.

What are the key properties of (2S)-2-[[2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]acetyl]amino]-2-methyl-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methoxy]propanoic acid?

(2S)-2-[[2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]acetyl]amino]-2-methyl-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methoxy]propanoic acid has a molecular weight of 1077.23 g/mol, XLogP of 7.02, 25 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]acetyl]amino]-2-methyl-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methoxy]propanoic acid is sourced from PubChem (CID 87565995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).