[(1S)-1-[(1R,2R)-2-[[7-chloro-17-[[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylcarbamoyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl]methyl]cyclobutyl]prop-2-enyl] 4-bromobenzoate

C40H46BrClN2O6S — CID 174070415

About [(1S)-1-[(1R,2R)-2-[[7-chloro-17-[[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylcarbamoyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl]methyl]cyclobutyl]prop-2-enyl] 4-bromobenzoate

[(1S)-1-[(1R,2R)-2-[[7-chloro-17-[[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylcarbamoyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl]methyl]cyclobutyl]prop-2-enyl] 4-bromobenzoate (PubChem CID 174070415) has the molecular formula C40H46BrClN2O6S and a molecular weight of 798.24 g/mol. Its IUPAC name is [(1S)-1-[(1R,2R)-2-[[7-chloro-17-[[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylcarbamoyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl]methyl]cyclobutyl]prop-2-enyl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [(1S)-1-[(1R,2R)-2-[[7-chloro-17-[[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylcarbamoyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl]methyl]cyclobutyl]prop-2-enyl] 4-bromobenzoate
• PubChem CID: 174070415
• Molecular Formula: C40H46BrClN2O6S
• Molecular Weight: 798.24 g/mol
• Exact Mass: 796.19
• IUPAC Name: [(1S)-1-[(1R,2R)-2-[[7-chloro-17-[[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylcarbamoyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl]methyl]cyclobutyl]prop-2-enyl] 4-bromobenzoate
• SMILES: C=CC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](C=C)OC(=O)c1ccc(Br)cc1)CCCCc1cc(Cl)ccc1CO2
• InChI: InChI=1S/C40H46BrClN2O6S/c1-5-9-26(3)27(4)51(47,48)43-39(45)30-15-20-38-36(23-30)44(21-8-7-10-29-22-34(42)18-13-32(29)25-49-38)24-31-14-19-35(31)37(6-2)50-40(46)28-11-16-33(41)17-12-28/h5-6,11-13,15-18,20,22-23,26-27,31,35,37H,1-2,7-10,14,19,21,24-25H2,3-4H3,(H,43,45)/t26-,27+,31-,35+,37-/m0/s1
• InChIKey: JOLHDVKYDPVSQF-DZFJFHNKSA-N
• XLogP: 8.92
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.24
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1R,2R)-2-[[7-chloro-17-[[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylcarbamoyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl]methyl]cyclobutyl]prop-2-enyl] 4-bromobenzoate?

The IUPAC name of [(1S)-1-[(1R,2R)-2-[[7-chloro-17-[[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylcarbamoyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl]methyl]cyclobutyl]prop-2-enyl] 4-bromobenzoate (CID 174070415) is [(1S)-1-[(1R,2R)-2-[[7-chloro-17-[[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylcarbamoyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl]methyl]cyclobutyl]prop-2-enyl] 4-bromobenzoate.

What is the SMILES notation for [(1S)-1-[(1R,2R)-2-[[7-chloro-17-[[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylcarbamoyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl]methyl]cyclobutyl]prop-2-enyl] 4-bromobenzoate?

The canonical SMILES for [(1S)-1-[(1R,2R)-2-[[7-chloro-17-[[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylcarbamoyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl]methyl]cyclobutyl]prop-2-enyl] 4-bromobenzoate is C=CC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](C=C)OC(=O)c1ccc(Br)cc1)CCCCc1cc(Cl)ccc1CO2.

What is the InChIKey of [(1S)-1-[(1R,2R)-2-[[7-chloro-17-[[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylcarbamoyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl]methyl]cyclobutyl]prop-2-enyl] 4-bromobenzoate?

The InChIKey is JOLHDVKYDPVSQF-DZFJFHNKSA-N. The full InChI is InChI=1S/C40H46BrClN2O6S/c1-5-9-26(3)27(4)51(47,48)43-39(45)30-15-20-38-36(23-30)44(21-8-7-10-29-22-34(42)18-13-32(29)25-49-38)24-31-14-19-35(31)37(6-2)50-40(46)28-11-16-33(41)17-12-28/h5-6,11-13,15-18,20,22-23,26-27,31,35,37H,1-2,7-10,14,19,21,24-25H2,3-4H3,(H,43,45)/t26-,27+,31-,35+,37-/m0/s1.

What are the key properties of [(1S)-1-[(1R,2R)-2-[[7-chloro-17-[[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylcarbamoyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl]methyl]cyclobutyl]prop-2-enyl] 4-bromobenzoate?

[(1S)-1-[(1R,2R)-2-[[7-chloro-17-[[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylcarbamoyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl]methyl]cyclobutyl]prop-2-enyl] 4-bromobenzoate has a molecular weight of 798.24 g/mol, XLogP of 8.92, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(1R,2R)-2-[[7-chloro-17-[[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylcarbamoyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl]methyl]cyclobutyl]prop-2-enyl] 4-bromobenzoate is sourced from PubChem (CID 174070415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).