(5S,6S,7R)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C27H31N3O5S — CID 23754376

About (5S,6S,7R)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23754376) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is (5S,6S,7R)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7R)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23754376
• Molecular Formula: C27H31N3O5S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.20
• IUPAC Name: (5S,6S,7R)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: COc1ccc(NC(=O)C2N(CCCO)C(=O)[C@@H]3[C@@H](C(=O)NCc4ccccc4)[C@H]4CCC23S4)cc1
• InChI: InChI=1S/C27H31N3O5S/c1-35-19-10-8-18(9-11-19)29-25(33)23-27-13-12-20(36-27)21(22(27)26(34)30(23)14-5-15-31)24(32)28-16-17-6-3-2-4-7-17/h2-4,6-11,20-23,31H,5,12-16H2,1H3,(H,28,32)(H,29,33)/t20-,21+,22+,23?,27?/m1/s1
• InChIKey: UNSMBEDFXULYPT-SAFCFDRRSA-N
• XLogP: 2.42
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7R)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23754376) is (5S,6S,7R)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6S,7R)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7R)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is COc1ccc(NC(=O)C2N(CCCO)C(=O)[C@@H]3[C@@H](C(=O)NCc4ccccc4)[C@H]4CCC23S4)cc1.

What is the InChIKey of (5S,6S,7R)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is UNSMBEDFXULYPT-SAFCFDRRSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-35-19-10-8-18(9-11-19)29-25(33)23-27-13-12-20(36-27)21(22(27)26(34)30(23)14-5-15-31)24(32)28-16-17-6-3-2-4-7-17/h2-4,6-11,20-23,31H,5,12-16H2,1H3,(H,28,32)(H,29,33)/t20-,21+,22+,23?,27?/m1/s1.

What are the key properties of (5S,6S,7R)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7R)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 509.63 g/mol, XLogP of 2.42, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23754376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).