(2S,5S)-2-benzyl-1,6-bis[(5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylprop-2-enyl)hex-3-ene-1,6-dione

C37H50N2O6S2 — CID 123820803

About (2S,5S)-2-benzyl-1,6-bis[(5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylprop-2-enyl)hex-3-ene-1,6-dione

(2S,5S)-2-benzyl-1,6-bis[(5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylprop-2-enyl)hex-3-ene-1,6-dione (PubChem CID 123820803) has the molecular formula C37H50N2O6S2 and a molecular weight of 682.95 g/mol. Its IUPAC name is (2S,5S)-2-benzyl-1,6-bis[(5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylprop-2-enyl)hex-3-ene-1,6-dione.

Molecular Properties

• Compound Name: (2S,5S)-2-benzyl-1,6-bis[(5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylprop-2-enyl)hex-3-ene-1,6-dione
• PubChem CID: 123820803
• Molecular Formula: C37H50N2O6S2
• Molecular Weight: 682.95 g/mol
• Exact Mass: 682.31
• IUPAC Name: (2S,5S)-2-benzyl-1,6-bis[(5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylprop-2-enyl)hex-3-ene-1,6-dione
• SMILES: C=C(C)C[C@@H](C=C[C@H](Cc1ccccc1)C(=O)N1[C@H]2CC3CCC2(CS1(=O)=O)C3(C)C)C(=O)N1[C@H]2CC3CCC2(CS1(=O)=O)C3(C)C
• InChI: InChI=1S/C37H50N2O6S2/c1-24(2)18-26(32(40)38-30-20-28-14-16-36(30,34(28,3)4)22-46(38,42)43)12-13-27(19-25-10-8-7-9-11-25)33(41)39-31-21-29-15-17-37(31,35(29,5)6)23-47(39,44)45/h7-13,26-31H,1,14-23H2,2-6H3/t26-,27-,28?,29?,30+,31+,36?,37?/m1/s1
• InChIKey: CNWSXZBHIVEYDS-ZPBZYMPZSA-N
• XLogP: 5.72
• TPSA: 108.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.95
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
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 (2S,5S)-2-benzyl-1,6-bis[(5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylprop-2-enyl)hex-3-ene-1,6-dione?

The IUPAC name of (2S,5S)-2-benzyl-1,6-bis[(5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylprop-2-enyl)hex-3-ene-1,6-dione (CID 123820803) is (2S,5S)-2-benzyl-1,6-bis[(5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylprop-2-enyl)hex-3-ene-1,6-dione.

What is the SMILES notation for (2S,5S)-2-benzyl-1,6-bis[(5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylprop-2-enyl)hex-3-ene-1,6-dione?

The canonical SMILES for (2S,5S)-2-benzyl-1,6-bis[(5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylprop-2-enyl)hex-3-ene-1,6-dione is C=C(C)C[C@@H](C=C[C@H](Cc1ccccc1)C(=O)N1[C@H]2CC3CCC2(CS1(=O)=O)C3(C)C)C(=O)N1[C@H]2CC3CCC2(CS1(=O)=O)C3(C)C.

What is the InChIKey of (2S,5S)-2-benzyl-1,6-bis[(5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylprop-2-enyl)hex-3-ene-1,6-dione?

The InChIKey is CNWSXZBHIVEYDS-ZPBZYMPZSA-N. The full InChI is InChI=1S/C37H50N2O6S2/c1-24(2)18-26(32(40)38-30-20-28-14-16-36(30,34(28,3)4)22-46(38,42)43)12-13-27(19-25-10-8-7-9-11-25)33(41)39-31-21-29-15-17-37(31,35(29,5)6)23-47(39,44)45/h7-13,26-31H,1,14-23H2,2-6H3/t26-,27-,28?,29?,30+,31+,36?,37?/m1/s1.

What are the key properties of (2S,5S)-2-benzyl-1,6-bis[(5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylprop-2-enyl)hex-3-ene-1,6-dione?

(2S,5S)-2-benzyl-1,6-bis[(5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylprop-2-enyl)hex-3-ene-1,6-dione has a molecular weight of 682.95 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-2-benzyl-1,6-bis[(5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylprop-2-enyl)hex-3-ene-1,6-dione is sourced from PubChem (CID 123820803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).