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-[1-(2-hydroxy-2-methylpropyl)-4-methylbenzotriazol-5-yl]propanoic acid

C33H37N5O5S — CID 170312395

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-[1-(2-hydroxy-2-methylpropyl)-4-methylbenzotriazol-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-[1-(2-hydroxy-2-methylpropyl)-4-methylbenzotriazol-5-yl]propanoic acid (PubChem CID 170312395) has the molecular formula C33H37N5O5S and a molecular weight of 615.76 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-[1-(2-hydroxy-2-methylpropyl)-4-methylbenzotriazol-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-[1-(2-hydroxy-2-methylpropyl)-4-methylbenzotriazol-5-yl]propanoic acid
• PubChem CID: 170312395
• Molecular Formula: C33H37N5O5S
• Molecular Weight: 615.76 g/mol
• Exact Mass: 615.25
• 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-[1-(2-hydroxy-2-methylpropyl)-4-methylbenzotriazol-5-yl]propanoic acid
• SMILES: CC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3ccc4c(nnn4CC(C)(C)O)c3C)cc3ccsc23)Cc2[nH]c(=O)ccc2O1
• InChI: InChI=1S/C33H37N5O5S/c1-5-23-16-37(17-26-28(43-23)8-9-29(39)34-26)15-22-13-21(12-20-10-11-44-32(20)22)25(14-30(40)41)24-6-7-27-31(19(24)2)35-36-38(27)18-33(3,4)42/h6-13,23,25,42H,5,14-18H2,1-4H3,(H,34,39)(H,40,41)/t23-,25?/m1/s1
• InChIKey: PDGPOGDSODOQCX-XQZUBTRRSA-N
• XLogP: 5.19
• TPSA: 133.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[1-(2-hydroxy-2-methylpropyl)-4-methylbenzotriazol-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-[1-(2-hydroxy-2-methylpropyl)-4-methylbenzotriazol-5-yl]propanoic acid (CID 170312395) 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-[1-(2-hydroxy-2-methylpropyl)-4-methylbenzotriazol-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-[1-(2-hydroxy-2-methylpropyl)-4-methylbenzotriazol-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-[1-(2-hydroxy-2-methylpropyl)-4-methylbenzotriazol-5-yl]propanoic acid is CC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3ccc4c(nnn4CC(C)(C)O)c3C)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-[1-(2-hydroxy-2-methylpropyl)-4-methylbenzotriazol-5-yl]propanoic acid?

The InChIKey is PDGPOGDSODOQCX-XQZUBTRRSA-N. The full InChI is InChI=1S/C33H37N5O5S/c1-5-23-16-37(17-26-28(43-23)8-9-29(39)34-26)15-22-13-21(12-20-10-11-44-32(20)22)25(14-30(40)41)24-6-7-27-31(19(24)2)35-36-38(27)18-33(3,4)42/h6-13,23,25,42H,5,14-18H2,1-4H3,(H,34,39)(H,40,41)/t23-,25?/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-[1-(2-hydroxy-2-methylpropyl)-4-methylbenzotriazol-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-[1-(2-hydroxy-2-methylpropyl)-4-methylbenzotriazol-5-yl]propanoic acid has a molecular weight of 615.76 g/mol, XLogP of 5.19, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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-[1-(2-hydroxy-2-methylpropyl)-4-methylbenzotriazol-5-yl]propanoic acid is sourced from PubChem (CID 170312395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).