3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoic acid

C33H39N5O6S2 — CID 177273842

About 3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoic acid

3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoic acid (PubChem CID 177273842) has the molecular formula C33H39N5O6S2 and a molecular weight of 665.84 g/mol. Its IUPAC name is 3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoic acid
• PubChem CID: 177273842
• Molecular Formula: C33H39N5O6S2
• Molecular Weight: 665.84 g/mol
• Exact Mass: 665.23
• IUPAC Name: 3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoic acid
• SMILES: CC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3ccc4c(c3C)NNN4CCCS(C)(=O)=O)cc3ccsc23)Cc2[nH]c(=O)ccc2O1
• InChI: InChI=1S/C33H39N5O6S2/c1-4-24-18-37(19-27-29(44-24)8-9-30(39)34-27)17-23-15-22(14-21-10-12-45-33(21)23)26(16-31(40)41)25-6-7-28-32(20(25)2)35-36-38(28)11-5-13-46(3,42)43/h6-10,12,14-15,24,26,35-36H,4-5,11,13,16-19H2,1-3H3,(H,34,39)(H,40,41)/t24-,26?/m1/s1
• InChIKey: WEVBHGHELYDVBS-RMVMEJTISA-N
• XLogP: 4.76
• TPSA: 144.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.84
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoic acid?

The IUPAC name of 3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoic acid (CID 177273842) is 3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoic acid.

What is the SMILES notation for 3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoic acid?

The canonical SMILES for 3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoic acid is CC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3ccc4c(c3C)NNN4CCCS(C)(=O)=O)cc3ccsc23)Cc2[nH]c(=O)ccc2O1.

What is the InChIKey of 3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoic acid?

The InChIKey is WEVBHGHELYDVBS-RMVMEJTISA-N. The full InChI is InChI=1S/C33H39N5O6S2/c1-4-24-18-37(19-27-29(44-24)8-9-30(39)34-27)17-23-15-22(14-21-10-12-45-33(21)23)26(16-31(40)41)25-6-7-28-32(20(25)2)35-36-38(28)11-5-13-46(3,42)43/h6-10,12,14-15,24,26,35-36H,4-5,11,13,16-19H2,1-3H3,(H,34,39)(H,40,41)/t24-,26?/m1/s1.

What are the key properties of 3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoic acid?

3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoic acid has a molecular weight of 665.84 g/mol, XLogP of 4.76, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoic acid is sourced from PubChem (CID 177273842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).