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

C40H45N3O4S — CID 25088859

About (5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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-(2,5-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 25088859) has the molecular formula C40H45N3O4S and a molecular weight of 663.88 g/mol. Its IUPAC name is (5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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-(2,5-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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: 25088859
• Molecular Formula: C40H45N3O4S
• Molecular Weight: 663.88 g/mol
• Exact Mass: 663.31
• IUPAC Name: (5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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)c3cc(C)ccc3C)C23S[C@@H]1CC3C
• InChI: InChI=1S/C40H45N3O4S/c1-6-20-41(24-29-14-10-8-11-15-29)37(45)34-33-23-28(5)40(48-33)35(34)38(46)43(32(25-44)30-16-12-9-13-17-30)36(40)39(47)42(21-7-2)31-22-26(3)18-19-27(31)4/h6-19,22,28,32-36,44H,1-2,20-21,23-25H2,3-5H3/t28?,32-,33-,34+,35+,36?,40?/m1/s1
• InChIKey: KTTADFLEHSYYPV-IOMFAGLQSA-N
• XLogP: 6.11
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.88
LogP ≤ 5	6.11
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-(2,5-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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-(2,5-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 25088859) is (5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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-(2,5-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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-(2,5-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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)c3cc(C)ccc3C)C23S[C@@H]1CC3C.

What is the InChIKey of (5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 KTTADFLEHSYYPV-IOMFAGLQSA-N. The full InChI is InChI=1S/C40H45N3O4S/c1-6-20-41(24-29-14-10-8-11-15-29)37(45)34-33-23-28(5)40(48-33)35(34)38(46)43(32(25-44)30-16-12-9-13-17-30)36(40)39(47)42(21-7-2)31-22-26(3)18-19-27(31)4/h6-19,22,28,32-36,44H,1-2,20-21,23-25H2,3-5H3/t28?,32-,33-,34+,35+,36?,40?/m1/s1.

What are the key properties of (5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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-(2,5-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 663.88 g/mol, XLogP of 6.11, 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-(2,5-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 25088859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).