[(1R)-2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl] (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

C27H25N3O4S2 — CID 99936210

About [(1R)-2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl] (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

[(1R)-2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl] (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (PubChem CID 99936210) has the molecular formula C27H25N3O4S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is [(1R)-2-(1,3-benzodioxol-5-ylamino)-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-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl] (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
• PubChem CID: 99936210
• Molecular Formula: C27H25N3O4S2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.13
• IUPAC Name: [(1R)-2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl] (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
• SMILES: O=C(Nc1ccc2c(c1)OCO2)[C@H](SC(=S)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccccc1
• InChI: InChI=1S/C27H25N3O4S2/c31-24-8-4-7-21-19-11-17(14-30(21)24)13-29(15-19)27(35)36-25(18-5-2-1-3-6-18)26(32)28-20-9-10-22-23(12-20)34-16-33-22/h1-10,12,17,19,25H,11,13-16H2,(H,28,32)/t17-,19+,25-/m1/s1
• InChIKey: VCRMXIKGKNXMHA-VDABOFBKSA-N
• XLogP: 4.39
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1,3-benzodioxol-5-ylamino)-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-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl] (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (CID 99936210) is [(1R)-2-(1,3-benzodioxol-5-ylamino)-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-(1,3-benzodioxol-5-ylamino)-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-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl] (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is O=C(Nc1ccc2c(c1)OCO2)[C@H](SC(=S)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccccc1.

What is the InChIKey of [(1R)-2-(1,3-benzodioxol-5-ylamino)-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 VCRMXIKGKNXMHA-VDABOFBKSA-N. The full InChI is InChI=1S/C27H25N3O4S2/c31-24-8-4-7-21-19-11-17(14-30(21)24)13-29(15-19)27(35)36-25(18-5-2-1-3-6-18)26(32)28-20-9-10-22-23(12-20)34-16-33-22/h1-10,12,17,19,25H,11,13-16H2,(H,28,32)/t17-,19+,25-/m1/s1.

What are the key properties of [(1R)-2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl] (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

[(1R)-2-(1,3-benzodioxol-5-ylamino)-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 519.65 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(1,3-benzodioxol-5-ylamino)-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 99936210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).