(5S,6S,7R)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C28H37N3O4S — CID 23783414

About (5S,6S,7R)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-6-N,7-dimethyl-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)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-6-N,7-dimethyl-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 23783414) has the molecular formula C28H37N3O4S and a molecular weight of 511.69 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-6-N,7-dimethyl-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)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-6-N,7-dimethyl-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: 23783414
• Molecular Formula: C28H37N3O4S
• Molecular Weight: 511.69 g/mol
• Exact Mass: 511.25
• IUPAC Name: (5S,6S,7R)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-6-N,7-dimethyl-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(C)C(=O)[C@@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC[C@@]1(C)S3
• InChI: InChI=1S/C28H37N3O4S/c1-7-14-29(6)24(33)20-21-25(34)31(16-17-32)23(28(21)13-12-27(20,5)36-28)26(35)30(15-8-2)22-18(3)10-9-11-19(22)4/h7-11,20-21,23,32H,1-2,12-17H2,3-6H3/t20-,21-,23?,27+,28?/m0/s1
• InChIKey: YZLYLJBYICOOTE-MKHTXRDFSA-N
• XLogP: 2.94
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.69
LogP ≤ 5	2.94
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)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-6-N,7-dimethyl-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)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23783414) is (5S,6S,7R)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-6-N,7-dimethyl-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)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-6-N,7-dimethyl-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)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-6-N,7-dimethyl-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(C)C(=O)[C@@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC[C@@]1(C)S3.

What is the InChIKey of (5S,6S,7R)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-6-N,7-dimethyl-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 YZLYLJBYICOOTE-MKHTXRDFSA-N. The full InChI is InChI=1S/C28H37N3O4S/c1-7-14-29(6)24(33)20-21-25(34)31(16-17-32)23(28(21)13-12-27(20,5)36-28)26(35)30(15-8-2)22-18(3)10-9-11-19(22)4/h7-11,20-21,23,32H,1-2,12-17H2,3-6H3/t20-,21-,23?,27+,28?/m0/s1.

What are the key properties of (5S,6S,7R)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-6-N,7-dimethyl-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)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-6-N,7-dimethyl-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 511.69 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-6-N,7-dimethyl-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 23783414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).