[(1R)-2-(4-acetamidoanilino)-2-oxo-1-phenylethyl] (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

About [(1R)-2-(4-acetamidoanilino)-2-oxo-1-phenylethyl] (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

[(1R)-2-(4-acetamidoanilino)-2-oxo-1-phenylethyl] (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (PubChem CID 99936168) has the molecular formula C28H28N4O3S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is [(1R)-2-(4-acetamidoanilino)-2-oxo-1-phenylethyl] (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.

Molecular Properties

Compound Name	[(1R)-2-(4-acetamidoanilino)-2-oxo-1-phenylethyl] (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
PubChem CID	99936168
Molecular Formula	C28H28N4O3S2
Molecular Weight	532.69 g/mol
Exact Mass	532.16
IUPAC Name	[(1R)-2-(4-acetamidoanilino)-2-oxo-1-phenylethyl] (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
SMILES	CC(=O)Nc1ccc(NC(=O)[C@H](SC(=S)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2ccccc2)cc1
InChI	InChI=1S/C28H28N4O3S2/c1-18(33)29-22-10-12-23(13-11-22)30-27(35)26(20-6-3-2-4-7-20)37-28(36)31-15-19-14-21(17-31)24-8-5-9-25(34)32(24)16-19/h2-13,19,21,26H,14-17H2,1H3,(H,29,33)(H,30,35)/t19-,21+,26-/m1/s1
InChIKey	SXSLIIZXPZJSMC-BNIKKZEQSA-N
XLogP	4.62
TPSA	83.44 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-acetamidoanilino)-2-oxo-1-phenylethyl] (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The IUPAC name of [(1R)-2-(4-acetamidoanilino)-2-oxo-1-phenylethyl] (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (CID 99936168) is [(1R)-2-(4-acetamidoanilino)-2-oxo-1-phenylethyl] (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.

What is the SMILES notation for [(1R)-2-(4-acetamidoanilino)-2-oxo-1-phenylethyl] (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The canonical SMILES for [(1R)-2-(4-acetamidoanilino)-2-oxo-1-phenylethyl] (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is CC(=O)Nc1ccc(NC(=O)[C@H](SC(=S)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2ccccc2)cc1.

What is the InChIKey of [(1R)-2-(4-acetamidoanilino)-2-oxo-1-phenylethyl] (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The InChIKey is SXSLIIZXPZJSMC-BNIKKZEQSA-N. The full InChI is InChI=1S/C28H28N4O3S2/c1-18(33)29-22-10-12-23(13-11-22)30-27(35)26(20-6-3-2-4-7-20)37-28(36)31-15-19-14-21(17-31)24-8-5-9-25(34)32(24)16-19/h2-13,19,21,26H,14-17H2,1H3,(H,29,33)(H,30,35)/t19-,21+,26-/m1/s1.

What are the key properties of [(1R)-2-(4-acetamidoanilino)-2-oxo-1-phenylethyl] (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

[(1R)-2-(4-acetamidoanilino)-2-oxo-1-phenylethyl] (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate has a molecular weight of 532.69 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(4-acetamidoanilino)-2-oxo-1-phenylethyl] (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is sourced from PubChem (CID 99936168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).