(5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C29H34N6O5S — CID 23898048

About (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23898048) has the molecular formula C29H34N6O5S and a molecular weight of 578.70 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23898048
• Molecular Formula: C29H34N6O5S
• Molecular Weight: 578.70 g/mol
• Exact Mass: 578.23
• IUPAC Name: (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCOc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N(CCCO)C(C(=O)NCn4nnc5ccccc54)C34S[C@@H]2CC4C)cc1
• InChI: InChI=1S/C29H34N6O5S/c1-3-40-19-11-9-18(10-12-19)31-26(37)23-22-15-17(2)29(41-22)24(23)28(39)34(13-6-14-36)25(29)27(38)30-16-35-21-8-5-4-7-20(21)32-33-35/h4-5,7-12,17,22-25,36H,3,6,13-16H2,1-2H3,(H,30,38)(H,31,37)/t17?,22-,23+,24+,25?,29?/m1/s1
• InChIKey: PNPXSKXIUOADPE-DVPCPQBASA-N
• XLogP: 2.26
• TPSA: 138.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.70
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23898048) is (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N(CCCO)C(C(=O)NCn4nnc5ccccc54)C34S[C@@H]2CC4C)cc1.

What is the InChIKey of (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is PNPXSKXIUOADPE-DVPCPQBASA-N. The full InChI is InChI=1S/C29H34N6O5S/c1-3-40-19-11-9-18(10-12-19)31-26(37)23-22-15-17(2)29(41-22)24(23)28(39)34(13-6-14-36)25(29)27(38)30-16-35-21-8-5-4-7-20(21)32-33-35/h4-5,7-12,17,22-25,36H,3,6,13-16H2,1-2H3,(H,30,38)(H,31,37)/t17?,22-,23+,24+,25?,29?/m1/s1.

What are the key properties of (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 578.70 g/mol, XLogP of 2.26, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23898048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).