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

C27H30ClN3O4S — CID 23841006

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

(5S,6R,7S)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23841006) has the molecular formula C27H30ClN3O4S and a molecular weight of 528.07 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7S)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23841006
• Molecular Formula: C27H30ClN3O4S
• Molecular Weight: 528.07 g/mol
• Exact Mass: 527.16
• IUPAC Name: (5S,6R,7S)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C[C@@]12CCC3(S1)C(C(=O)Nc1ccc(Cl)cc1)N(CCCO)C(=O)[C@@H]3[C@@H]2C(=O)NCc1ccccc1
• InChI: InChI=1S/C27H30ClN3O4S/c1-26-12-13-27(36-26)21(20(26)23(33)29-16-17-6-3-2-4-7-17)25(35)31(14-5-15-32)22(27)24(34)30-19-10-8-18(28)9-11-19/h2-4,6-11,20-22,32H,5,12-16H2,1H3,(H,29,33)(H,30,34)/t20-,21+,22?,26+,27?/m1/s1
• InChIKey: FJCNTLSQHAYBJT-REHOWLNLSA-N
• XLogP: 3.46
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.07
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5S,6R,7S)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23841006) is (5S,6R,7S)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5S,6R,7S)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C[C@@]12CCC3(S1)C(C(=O)Nc1ccc(Cl)cc1)N(CCCO)C(=O)[C@@H]3[C@@H]2C(=O)NCc1ccccc1.

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

The InChIKey is FJCNTLSQHAYBJT-REHOWLNLSA-N. The full InChI is InChI=1S/C27H30ClN3O4S/c1-26-12-13-27(36-26)21(20(26)23(33)29-16-17-6-3-2-4-7-17)25(35)31(14-5-15-32)22(27)24(34)30-19-10-8-18(28)9-11-19/h2-4,6-11,20-22,32H,5,12-16H2,1H3,(H,29,33)(H,30,34)/t20-,21+,22?,26+,27?/m1/s1.

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

(5S,6R,7S)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 528.07 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23841006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).