ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C29H33N5O5S — CID 23810033

About ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23810033) has the molecular formula C29H33N5O5S and a molecular weight of 563.68 g/mol. Its IUPAC name is ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23810033
• Molecular Formula: C29H33N5O5S
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.22
• IUPAC Name: ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)C(C(=O)NCn3nnc4ccccc43)C23S[C@@H]1CC3C
• InChI: InChI=1S/C29H33N5O5S/c1-3-39-28(38)23-22-13-17(2)29(40-22)24(23)27(37)34(19(15-35)14-18-9-5-4-6-10-18)25(29)26(36)30-16-33-21-12-8-7-11-20(21)31-32-33/h4-12,17,19,22-25,35H,3,13-16H2,1-2H3,(H,30,36)/t17?,19-,22-,23+,24+,25?,29?/m1/s1
• InChIKey: SUFAXYZCIMAAOI-KIEHOEQJSA-N
• XLogP: 2.01
• TPSA: 126.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23810033) is ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)C(C(=O)NCn3nnc4ccccc43)C23S[C@@H]1CC3C.

What is the InChIKey of ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is SUFAXYZCIMAAOI-KIEHOEQJSA-N. The full InChI is InChI=1S/C29H33N5O5S/c1-3-39-28(38)23-22-13-17(2)29(40-22)24(23)27(37)34(19(15-35)14-18-9-5-4-6-10-18)25(29)26(36)30-16-33-21-12-8-7-11-20(21)31-32-33/h4-12,17,19,22-25,35H,3,13-16H2,1-2H3,(H,30,36)/t17?,19-,22-,23+,24+,25?,29?/m1/s1.

What are the key properties of ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 563.68 g/mol, XLogP of 2.01, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23810033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).