2-(4-amino-2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide

C32H41N5O5S2 — CID 5276466

About 2-(4-amino-2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide

2-(4-amino-2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide (PubChem CID 5276466) has the molecular formula C32H41N5O5S2 and a molecular weight of 639.84 g/mol. Its IUPAC name is 2-(4-amino-2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-amino-2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
• PubChem CID: 5276466
• Molecular Formula: C32H41N5O5S2
• Molecular Weight: 639.84 g/mol
• Exact Mass: 639.25
• IUPAC Name: 2-(4-amino-2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
• SMILES: CNc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)COc3c(C)cc(N)cc3C)cc2s1
• InChI: InChI=1S/C32H41N5O5S2/c1-20(2)17-37(44(40,41)25-11-12-26-29(16-25)43-32(34-5)36-26)18-28(38)27(15-23-9-7-6-8-10-23)35-30(39)19-42-31-21(3)13-24(33)14-22(31)4/h6-14,16,20,27-28,38H,15,17-19,33H2,1-5H3,(H,34,36)(H,35,39)/t27-,28+/m0/s1
• InChIKey: ZZGLMCQAQLYQDI-WUFINQPMSA-N
• XLogP: 4.35
• TPSA: 146.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.84
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide?

The IUPAC name of 2-(4-amino-2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide (CID 5276466) is 2-(4-amino-2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide.

What is the SMILES notation for 2-(4-amino-2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide?

The canonical SMILES for 2-(4-amino-2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide is CNc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)COc3c(C)cc(N)cc3C)cc2s1.

What is the InChIKey of 2-(4-amino-2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide?

The InChIKey is ZZGLMCQAQLYQDI-WUFINQPMSA-N. The full InChI is InChI=1S/C32H41N5O5S2/c1-20(2)17-37(44(40,41)25-11-12-26-29(16-25)43-32(34-5)36-26)18-28(38)27(15-23-9-7-6-8-10-23)35-30(39)19-42-31-21(3)13-24(33)14-22(31)4/h6-14,16,20,27-28,38H,15,17-19,33H2,1-5H3,(H,34,36)(H,35,39)/t27-,28+/m0/s1.

What are the key properties of 2-(4-amino-2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide?

2-(4-amino-2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide has a molecular weight of 639.84 g/mol, XLogP of 4.35, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-amino-2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 5276466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).