(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C30H41N3O5S — CID 23981305

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

(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23981305) has the molecular formula C30H41N3O5S and a molecular weight of 555.74 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-N-propan-2-yl-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,6R,7S)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23981305
• Molecular Formula: C30H41N3O5S
• Molecular Weight: 555.74 g/mol
• Exact Mass: 555.28
• IUPAC Name: (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-N-propan-2-yl-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(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)C(C)C)N(CCO)C(=O)[C@H]13)c1ccc(OCC)cc1
• InChI: InChI=1S/C30H41N3O5S/c1-7-14-31(19(4)5)29(37)26-30-20(6)18-23(39-30)24(25(30)28(36)33(26)16-17-34)27(35)32(15-8-2)21-10-12-22(13-11-21)38-9-3/h7-8,10-13,19-20,23-26,34H,1-2,9,14-18H2,3-6H3/t20?,23-,24+,25-,26?,30?/m0/s1
• InChIKey: WPSLTRVNNSOHIF-PUYPFXHASA-N
• XLogP: 3.36
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.74
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-N-propan-2-yl-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,6R,7S)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23981305) is (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-N-propan-2-yl-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,6R,7S)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-N-propan-2-yl-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,6R,7S)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-N-propan-2-yl-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(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)C(C)C)N(CCO)C(=O)[C@H]13)c1ccc(OCC)cc1.

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

The InChIKey is WPSLTRVNNSOHIF-PUYPFXHASA-N. The full InChI is InChI=1S/C30H41N3O5S/c1-7-14-31(19(4)5)29(37)26-30-20(6)18-23(39-30)24(25(30)28(36)33(26)16-17-34)27(35)32(15-8-2)21-10-12-22(13-11-21)38-9-3/h7-8,10-13,19-20,23-26,34H,1-2,9,14-18H2,3-6H3/t20?,23-,24+,25-,26?,30?/m0/s1.

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

(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-N-propan-2-yl-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 555.74 g/mol, XLogP of 3.36, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-N-propan-2-yl-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 23981305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).