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

C35H43N3O4S — CID 23981280

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

(5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23981280) has the molecular formula C35H43N3O4S and a molecular weight of 601.81 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-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-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23981280
• Molecular Formula: C35H43N3O4S
• Molecular Weight: 601.81 g/mol
• Exact Mass: 601.30
• IUPAC Name: (5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCC)C(=O)[C@@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)c3cc(C)ccc3C)C23CC[C@H]1S3
• InChI: InChI=1S/C35H43N3O4S/c1-6-18-36(19-7-2)32(40)29-28-16-17-35(43-28)30(29)33(41)38(27(22-39)25-12-10-9-11-13-25)31(35)34(42)37(20-8-3)26-21-23(4)14-15-24(26)5/h6,8-15,21,27-31,39H,1,3,7,16-20,22H2,2,4-5H3/t27-,28-,29+,30+,31?,35?/m1/s1
• InChIKey: ZPWNFJIQWIEKGF-OPBNUUFLSA-N
• XLogP: 5.07
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.81
LogP ≤ 5	5.07
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-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-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-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23981280) is (5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-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-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-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-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCC)C(=O)[C@@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)c3cc(C)ccc3C)C23CC[C@H]1S3.

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

The InChIKey is ZPWNFJIQWIEKGF-OPBNUUFLSA-N. The full InChI is InChI=1S/C35H43N3O4S/c1-6-18-36(19-7-2)32(40)29-28-16-17-35(43-28)30(29)33(41)38(27(22-39)25-12-10-9-11-13-25)31(35)34(42)37(20-8-3)26-21-23(4)14-15-24(26)5/h6,8-15,21,27-31,39H,1,3,7,16-20,22H2,2,4-5H3/t27-,28-,29+,30+,31?,35?/m1/s1.

What are the key properties of (5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 601.81 g/mol, XLogP of 5.07, 12 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-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23981280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).