[(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C39H46BFN6O10S — CID 52946239

IUPAC[(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(NCc1ccc2c(c1)B(O)OC2)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
InChIInChI=1S/C39H46BFN6O10S/c41-31-9-6-7-24-19-46(21-29(24)31)38(52)57-27-16-33-34(48)44-39(36(50)45-58(54,55)28-13-14-28)17-26(39)8-4-2-1-3-5-10-32(35(49)47(33)20-27)43-37(51)42-18-23-11-12-25-22-56-40(53)30(25)15-23/h4,6-9,11-12,15,26-28,32-33,53H,1-3,5,10,13-14,16-22H2,(H,44,48)(H,45,50)(H2,42,43,51)/b8-4-/t26-,27-,32+,33?,39-/m1/s1
InChIKeyUBUXMYMOGFLJJJ-LZDKTMHWSA-N
MW820.71 g/mol
LogP1.34
Rot. Bonds7

About [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 52946239) has the molecular formula C39H46BFN6O10S and a molecular weight of 820.71 g/mol. Its IUPAC name is [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
PubChem CID52946239
Molecular FormulaC39H46BFN6O10S
Molecular Weight820.71 g/mol
Exact Mass820.31
IUPAC Name[(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(NCc1ccc2c(c1)B(O)OC2)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
InChIInChI=1S/C39H46BFN6O10S/c41-31-9-6-7-24-19-46(21-29(24)31)38(52)57-27-16-33-34(48)44-39(36(50)45-58(54,55)28-13-14-28)17-26(39)8-4-2-1-3-5-10-32(35(49)47(33)20-27)43-37(51)42-18-23-11-12-25-22-56-40(53)30(25)15-23/h4,6-9,11-12,15,26-28,32-33,53H,1-3,5,10,13-14,16-22H2,(H,44,48)(H,45,50)(H2,42,43,51)/b8-4-/t26-,27-,32+,33?,39-/m1/s1
InChIKeyUBUXMYMOGFLJJJ-LZDKTMHWSA-N
XLogP1.34
TPSA212.78 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500820.71
LogP ≤ 51.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 52946239) is [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is O=C(NCc1ccc2c(c1)B(O)OC2)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.
What is the InChIKey of [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is UBUXMYMOGFLJJJ-LZDKTMHWSA-N. The full InChI is InChI=1S/C39H46BFN6O10S/c41-31-9-6-7-24-19-46(21-29(24)31)38(52)57-27-16-33-34(48)44-39(36(50)45-58(54,55)28-13-14-28)17-26(39)8-4-2-1-3-5-10-32(35(49)47(33)20-27)43-37(51)42-18-23-11-12-25-22-56-40(53)30(25)15-23/h4,6-9,11-12,15,26-28,32-33,53H,1-3,5,10,13-14,16-22H2,(H,44,48)(H,45,50)(H2,42,43,51)/b8-4-/t26-,27-,32+,33?,39-/m1/s1.
What are the key properties of [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
[(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 820.71 g/mol, XLogP of 1.34, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 52946239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).