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

C36H45N3O4S — CID 23754309

About (5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-6-N-phenyl-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-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23754309) has the molecular formula C36H45N3O4S and a molecular weight of 615.84 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-6-N-phenyl-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-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23754309
• Molecular Formula: C36H45N3O4S
• Molecular Weight: 615.84 g/mol
• Exact Mass: 615.31
• IUPAC Name: (5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-6-N-phenyl-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)c3cc(C)ccc3C)C23CC[C@@]1(C)S3)c1ccccc1
• InChI: InChI=1S/C36H45N3O4S/c1-8-19-37(26-13-11-10-12-14-26)32(41)29-30-33(42)39(28(22-40)23(3)4)31(36(30)18-17-35(29,7)44-36)34(43)38(20-9-2)27-21-24(5)15-16-25(27)6/h8-16,21,23,28-31,40H,1-2,17-20,22H2,3-7H3/t28-,29-,30-,31?,35+,36?/m0/s1
• InChIKey: BGVPCZJIPOPPLU-QYKVILQUSA-N
• XLogP: 5.54
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.84
LogP ≤ 5	5.54
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-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-6-N-phenyl-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-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23754309) is (5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-6-N-phenyl-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-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-6-N-phenyl-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-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-6-N-phenyl-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)c3cc(C)ccc3C)C23CC[C@@]1(C)S3)c1ccccc1.

What is the InChIKey of (5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is BGVPCZJIPOPPLU-QYKVILQUSA-N. The full InChI is InChI=1S/C36H45N3O4S/c1-8-19-37(26-13-11-10-12-14-26)32(41)29-30-33(42)39(28(22-40)23(3)4)31(36(30)18-17-35(29,7)44-36)34(43)38(20-9-2)27-21-24(5)15-16-25(27)6/h8-16,21,23,28-31,40H,1-2,17-20,22H2,3-7H3/t28-,29-,30-,31?,35+,36?/m0/s1.

What are the key properties of (5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-6-N-phenyl-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-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-6-N-phenyl-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 615.84 g/mol, XLogP of 5.54, 11 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-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-6-N-phenyl-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 23754309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).