[(1S,4R,6R,7Z,14S,18S)-14-(dimethylcarbamoylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate

C32H43BrN4O9S2 — CID 58530212

About [(1S,4R,6R,7Z,14S,18S)-14-(dimethylcarbamoylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate

[(1S,4R,6R,7Z,14S,18S)-14-(dimethylcarbamoylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate (PubChem CID 58530212) has the molecular formula C32H43BrN4O9S2 and a molecular weight of 771.75 g/mol. Its IUPAC name is [(1S,4R,6R,7Z,14S,18S)-14-(dimethylcarbamoylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate.

Molecular Properties

• Compound Name: [(1S,4R,6R,7Z,14S,18S)-14-(dimethylcarbamoylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate
• PubChem CID: 58530212
• Molecular Formula: C32H43BrN4O9S2
• Molecular Weight: 771.75 g/mol
• Exact Mass: 770.17
• IUPAC Name: [(1S,4R,6R,7Z,14S,18S)-14-(dimethylcarbamoylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate
• SMILES: CN(C)C(=O)N[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@H](OS(=O)(=O)c3ccc(Br)cc3)CN2C1=O
• InChI: InChI=1S/C32H43BrN4O9S2/c1-31(15-16-31)48(44,45)35-29(40)32-18-21(32)9-7-5-4-6-8-10-25(34-30(41)36(2)3)28(39)37-20-23(17-26(37)27(38)19-32)46-47(42,43)24-13-11-22(33)12-14-24/h7,9,11-14,21,23,25-26H,4-6,8,10,15-20H2,1-3H3,(H,34,41)(H,35,40)/b9-7-/t21-,23-,25-,26-,32+/m0/s1
• InChIKey: RLMMQYQHTBYYNM-KFXDORCKSA-N
• XLogP: 3.25
• TPSA: 176.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	771.75
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R,7Z,14S,18S)-14-(dimethylcarbamoylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate?

The IUPAC name of [(1S,4R,6R,7Z,14S,18S)-14-(dimethylcarbamoylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate (CID 58530212) is [(1S,4R,6R,7Z,14S,18S)-14-(dimethylcarbamoylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate.

What is the SMILES notation for [(1S,4R,6R,7Z,14S,18S)-14-(dimethylcarbamoylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate?

The canonical SMILES for [(1S,4R,6R,7Z,14S,18S)-14-(dimethylcarbamoylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate is CN(C)C(=O)N[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@H](OS(=O)(=O)c3ccc(Br)cc3)CN2C1=O.

What is the InChIKey of [(1S,4R,6R,7Z,14S,18S)-14-(dimethylcarbamoylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate?

The InChIKey is RLMMQYQHTBYYNM-KFXDORCKSA-N. The full InChI is InChI=1S/C32H43BrN4O9S2/c1-31(15-16-31)48(44,45)35-29(40)32-18-21(32)9-7-5-4-6-8-10-25(34-30(41)36(2)3)28(39)37-20-23(17-26(37)27(38)19-32)46-47(42,43)24-13-11-22(33)12-14-24/h7,9,11-14,21,23,25-26H,4-6,8,10,15-20H2,1-3H3,(H,34,41)(H,35,40)/b9-7-/t21-,23-,25-,26-,32+/m0/s1.

What are the key properties of [(1S,4R,6R,7Z,14S,18S)-14-(dimethylcarbamoylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate?

[(1S,4R,6R,7Z,14S,18S)-14-(dimethylcarbamoylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate has a molecular weight of 771.75 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6R,7Z,14S,18S)-14-(dimethylcarbamoylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate is sourced from PubChem (CID 58530212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).