(5S,6S,7R)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C33H38ClN3O4S — CID 23784120

About (5S,6S,7R)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23784120) has the molecular formula C33H38ClN3O4S and a molecular weight of 608.20 g/mol. Its IUPAC name is (5S,6S,7R)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7R)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23784120
• Molecular Formula: C33H38ClN3O4S
• Molecular Weight: 608.20 g/mol
• Exact Mass: 607.23
• IUPAC Name: (5S,6S,7R)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(Cc1ccccc1)C(=O)[C@@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)c3ccccc3Cl)C23S[C@@H]1CC3C
• InChI: InChI=1S/C33H38ClN3O4S/c1-4-16-35(21-23-12-7-6-8-13-23)30(39)27-26-20-22(3)33(42-26)28(27)31(40)37(18-11-19-38)29(33)32(41)36(17-5-2)25-15-10-9-14-24(25)34/h4-10,12-15,22,26-29,38H,1-2,11,16-21H2,3H3/t22?,26-,27+,28+,29?,33?/m1/s1
• InChIKey: ZQZGJSRKHUQORC-LTMOGRFQSA-N
• XLogP: 4.79
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.20
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7R)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23784120) is (5S,6S,7R)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-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-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7R)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(Cc1ccccc1)C(=O)[C@@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)c3ccccc3Cl)C23S[C@@H]1CC3C.

What is the InChIKey of (5S,6S,7R)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is ZQZGJSRKHUQORC-LTMOGRFQSA-N. The full InChI is InChI=1S/C33H38ClN3O4S/c1-4-16-35(21-23-12-7-6-8-13-23)30(39)27-26-20-22(3)33(42-26)28(27)31(40)37(18-11-19-38)29(33)32(41)36(17-5-2)25-15-10-9-14-24(25)34/h4-10,12-15,22,26-29,38H,1-2,11,16-21H2,3H3/t22?,26-,27+,28+,29?,33?/m1/s1.

What are the key properties of (5S,6S,7R)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7R)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 608.20 g/mol, XLogP of 4.79, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23784120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).