(5S,6S,7R)-6-N-benzyl-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-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

C39H43N3O5S — CID 23754921

About (5S,6S,7R)-6-N-benzyl-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-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-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-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 23754921) has the molecular formula C39H43N3O5S and a molecular weight of 665.86 g/mol. Its IUPAC name is (5S,6S,7R)-6-N-benzyl-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-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-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-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: 23754921
• Molecular Formula: C39H43N3O5S
• Molecular Weight: 665.86 g/mol
• Exact Mass: 665.29
• IUPAC Name: (5S,6S,7R)-6-N-benzyl-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-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([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23S[C@@H]1CC3C
• InChI: InChI=1S/C39H43N3O5S/c1-5-21-40(24-27-13-9-7-10-14-27)36(44)33-32-23-26(3)39(48-32)34(33)37(45)42(31(25-43)28-15-11-8-12-16-28)35(39)38(46)41(22-6-2)29-17-19-30(47-4)20-18-29/h5-20,26,31-35,43H,1-2,21-25H2,3-4H3/t26?,31-,32-,33+,34+,35?,39?/m1/s1
• InChIKey: ZAFDBWYNDZSYFK-DCRXESAGSA-N
• XLogP: 5.50
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.86
LogP ≤ 5	5.50
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-benzyl-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-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-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-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 23754921) is (5S,6S,7R)-6-N-benzyl-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-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-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-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-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-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([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23S[C@@H]1CC3C.

What is the InChIKey of (5S,6S,7R)-6-N-benzyl-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-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 ZAFDBWYNDZSYFK-DCRXESAGSA-N. The full InChI is InChI=1S/C39H43N3O5S/c1-5-21-40(24-27-13-9-7-10-14-27)36(44)33-32-23-26(3)39(48-32)34(33)37(45)42(31(25-43)28-15-11-8-12-16-28)35(39)38(46)41(22-6-2)29-17-19-30(47-4)20-18-29/h5-20,26,31-35,43H,1-2,21-25H2,3-4H3/t26?,31-,32-,33+,34+,35?,39?/m1/s1.

What are the key properties of (5S,6S,7R)-6-N-benzyl-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-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-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-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 665.86 g/mol, XLogP of 5.50, 13 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-benzyl-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-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 23754921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).