[(1S,4R,6S,7Z,14S,18R)-4-[(cyclopropylsulfonylamino)methyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C35H48FN5O8S — CID 46931004

IUPAC[(1S,4R,6S,7Z,14S,18R)-4-[(cyclopropylsulfonylamino)methyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(CNS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
InChIInChI=1S/C35H48FN5O8S/c1-34(2,3)49-32(44)38-28-13-8-6-4-5-7-11-23-17-35(23,21-37-50(46,47)25-14-15-25)39-30(42)29-16-24(19-41(29)31(28)43)48-33(45)40-18-22-10-9-12-27(36)26(22)20-40/h7,9-12,23-25,28-29,37H,4-6,8,13-21H2,1-3H3,(H,38,44)(H,39,42)/b11-7-/t23-,24-,28+,29+,35+/m1/s1
InChIKeyNLLUOMDMSMVXKN-UIOHFMAFSA-N
MW717.86 g/mol
LogP3.62
Rot. Bonds6

About [(1S,4R,6S,7Z,14S,18R)-4-[(cyclopropylsulfonylamino)methyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6S,7Z,14S,18R)-4-[(cyclopropylsulfonylamino)methyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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 46931004) has the molecular formula C35H48FN5O8S and a molecular weight of 717.86 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-4-[(cyclopropylsulfonylamino)methyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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[(1S,4R,6S,7Z,14S,18R)-4-[(cyclopropylsulfonylamino)methyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
PubChem CID46931004
Molecular FormulaC35H48FN5O8S
Molecular Weight717.86 g/mol
Exact Mass717.32
IUPAC Name[(1S,4R,6S,7Z,14S,18R)-4-[(cyclopropylsulfonylamino)methyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(CNS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
InChIInChI=1S/C35H48FN5O8S/c1-34(2,3)49-32(44)38-28-13-8-6-4-5-7-11-23-17-35(23,21-37-50(46,47)25-14-15-25)39-30(42)29-16-24(19-41(29)31(28)43)48-33(45)40-18-22-10-9-12-27(36)26(22)20-40/h7,9-12,23-25,28-29,37H,4-6,8,13-21H2,1-3H3,(H,38,44)(H,39,42)/b11-7-/t23-,24-,28+,29+,35+/m1/s1
InChIKeyNLLUOMDMSMVXKN-UIOHFMAFSA-N
XLogP3.62
TPSA163.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.86
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,4R,6S,7Z,14S,18R)-4-[(cyclopropylsulfonylamino)methyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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 [(1S,4R,6S,7Z,14S,18R)-4-[(cyclopropylsulfonylamino)methyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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 [(1S,4R,6S,7Z,14S,18R)-4-[(cyclopropylsulfonylamino)methyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 46931004) is [(1S,4R,6S,7Z,14S,18R)-4-[(cyclopropylsulfonylamino)methyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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 [(1S,4R,6S,7Z,14S,18R)-4-[(cyclopropylsulfonylamino)methyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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 [(1S,4R,6S,7Z,14S,18R)-4-[(cyclopropylsulfonylamino)methyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(CNS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.
What is the InChIKey of [(1S,4R,6S,7Z,14S,18R)-4-[(cyclopropylsulfonylamino)methyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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 NLLUOMDMSMVXKN-UIOHFMAFSA-N. The full InChI is InChI=1S/C35H48FN5O8S/c1-34(2,3)49-32(44)38-28-13-8-6-4-5-7-11-23-17-35(23,21-37-50(46,47)25-14-15-25)39-30(42)29-16-24(19-41(29)31(28)43)48-33(45)40-18-22-10-9-12-27(36)26(22)20-40/h7,9-12,23-25,28-29,37H,4-6,8,13-21H2,1-3H3,(H,38,44)(H,39,42)/b11-7-/t23-,24-,28+,29+,35+/m1/s1.
What are the key properties of [(1S,4R,6S,7Z,14S,18R)-4-[(cyclopropylsulfonylamino)methyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
[(1S,4R,6S,7Z,14S,18R)-4-[(cyclopropylsulfonylamino)methyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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 717.86 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6S,7Z,14S,18R)-4-[(cyclopropylsulfonylamino)methyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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 46931004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).