(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C34H49N3O5S — CID 23754293

About (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N-pentan-2-yl-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-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N-pentan-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 23754293) has the molecular formula C34H49N3O5S and a molecular weight of 611.85 g/mol. Its IUPAC name is (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N-pentan-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,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N-pentan-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: 23754293
• Molecular Formula: C34H49N3O5S
• Molecular Weight: 611.85 g/mol
• Exact Mass: 611.34
• IUPAC Name: (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N-pentan-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]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)N(CC=C)C(C)CCC)C23CC[C@H]1S3)c1ccc(OCC)cc1
• InChI: InChI=1S/C34H49N3O5S/c1-8-12-23(7)35(19-9-2)33(41)30-34-18-17-27(43-34)28(29(34)32(40)37(30)26(21-38)22(5)6)31(39)36(20-10-3)24-13-15-25(16-14-24)42-11-4/h9-10,13-16,22-23,26-30,38H,2-3,8,11-12,17-21H2,1,4-7H3/t23?,26-,27+,28-,29-,30?,34?/m0/s1
• InChIKey: POABPTYCQVIJMC-YPTASOGYSA-N
• XLogP: 4.92
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.85
LogP ≤ 5	4.92
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,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N-pentan-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,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23754293) is (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N-pentan-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,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N-pentan-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,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N-pentan-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]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)N(CC=C)C(C)CCC)C23CC[C@H]1S3)c1ccc(OCC)cc1.

What is the InChIKey of (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N-pentan-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 POABPTYCQVIJMC-YPTASOGYSA-N. The full InChI is InChI=1S/C34H49N3O5S/c1-8-12-23(7)35(19-9-2)33(41)30-34-18-17-27(43-34)28(29(34)32(40)37(30)26(21-38)22(5)6)31(39)36(20-10-3)24-13-15-25(16-14-24)42-11-4/h9-10,13-16,22-23,26-30,38H,2-3,8,11-12,17-21H2,1,4-7H3/t23?,26-,27+,28-,29-,30?,34?/m0/s1.

What are the key properties of (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N-pentan-2-yl-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-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N-pentan-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 611.85 g/mol, XLogP of 4.92, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N-pentan-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 23754293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).