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

C34H46BrN3O10S2 — CID 58530229

IUPAC[(1S,4R,6R,7Z,14S,18S)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate
SMILESCC(C)(C)OC(=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
InChIInChI=1S/C34H46BrN3O10S2/c1-32(2,3)47-31(42)36-26-11-9-7-5-6-8-10-22-19-34(22,30(41)37-50(45,46)33(4)16-17-33)20-28(39)27-18-24(21-38(27)29(26)40)48-49(43,44)25-14-12-23(35)13-15-25/h8,10,12-15,22,24,26-27H,5-7,9,11,16-21H2,1-4H3,(H,36,42)(H,37,41)/b10-8-/t22-,24-,26-,27-,34+/m0/s1
InChIKeySFAVHEFWHXSWGB-BHUUYSKASA-N
MW800.79 g/mol
LogP4.50
Rot. Bonds7

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

[(1S,4R,6R,7Z,14S,18S)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate (PubChem CID 58530229) has the molecular formula C34H46BrN3O10S2 and a molecular weight of 800.79 g/mol. Its IUPAC name is [(1S,4R,6R,7Z,14S,18S)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate
PubChem CID58530229
Molecular FormulaC34H46BrN3O10S2
Molecular Weight800.79 g/mol
Exact Mass799.18
IUPAC Name[(1S,4R,6R,7Z,14S,18S)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate
SMILESCC(C)(C)OC(=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
InChIInChI=1S/C34H46BrN3O10S2/c1-32(2,3)47-31(42)36-26-11-9-7-5-6-8-10-22-19-34(22,30(41)37-50(45,46)33(4)16-17-33)20-28(39)27-18-24(21-38(27)29(26)40)48-49(43,44)25-14-12-23(35)13-15-25/h8,10,12-15,22,24,26-27H,5-7,9,11,16-21H2,1-4H3,(H,36,42)(H,37,41)/b10-8-/t22-,24-,26-,27-,34+/m0/s1
InChIKeySFAVHEFWHXSWGB-BHUUYSKASA-N
XLogP4.50
TPSA182.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500800.79
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R,7Z,14S,18S)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate (CID 58530229) is [(1S,4R,6R,7Z,14S,18S)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate is CC(C)(C)OC(=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)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate?
The InChIKey is SFAVHEFWHXSWGB-BHUUYSKASA-N. The full InChI is InChI=1S/C34H46BrN3O10S2/c1-32(2,3)47-31(42)36-26-11-9-7-5-6-8-10-22-19-34(22,30(41)37-50(45,46)33(4)16-17-33)20-28(39)27-18-24(21-38(27)29(26)40)48-49(43,44)25-14-12-23(35)13-15-25/h8,10,12-15,22,24,26-27H,5-7,9,11,16-21H2,1-4H3,(H,36,42)(H,37,41)/b10-8-/t22-,24-,26-,27-,34+/m0/s1.
What are the key properties of [(1S,4R,6R,7Z,14S,18S)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate?
[(1S,4R,6R,7Z,14S,18S)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate has a molecular weight of 800.79 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6R,7Z,14S,18S)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate is sourced from PubChem (CID 58530229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).