[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(4-fluorophenyl)carbamate

C36H50FN5O9S — CID 74223739

IUPAC[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(4-fluorophenyl)carbamate
SMILESC[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)Nc3ccc(F)cc3)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)C1
InChIInChI=1S/C36H50FN5O9S/c1-21-9-7-8-10-23-19-36(23,31(45)41-52(48,49)35(6)15-16-35)40-29(43)27-18-26(50-32(46)38-25-13-11-24(37)12-14-25)20-42(27)30(44)28(22(2)17-21)39-33(47)51-34(3,4)5/h8,10-14,21-23,26-28H,7,9,15-20H2,1-6H3,(H,38,46)(H,39,47)(H,40,43)(H,41,45)/b10-8-/t21-,22-,23-,26-,27+,28+,36-/m1/s1
InChIKeyNFIKCVMHYCUYIR-KQKDGLBASA-N
MW747.89 g/mol
LogP4.12
Rot. Bonds6

About [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(4-fluorophenyl)carbamate

[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(4-fluorophenyl)carbamate (PubChem CID 74223739) has the molecular formula C36H50FN5O9S and a molecular weight of 747.89 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(4-fluorophenyl)carbamate.

Molecular Properties

Compound Name[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(4-fluorophenyl)carbamate
PubChem CID74223739
Molecular FormulaC36H50FN5O9S
Molecular Weight747.89 g/mol
Exact Mass747.33
IUPAC Name[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(4-fluorophenyl)carbamate
SMILESC[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)Nc3ccc(F)cc3)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)C1
InChIInChI=1S/C36H50FN5O9S/c1-21-9-7-8-10-23-19-36(23,31(45)41-52(48,49)35(6)15-16-35)40-29(43)27-18-26(50-32(46)38-25-13-11-24(37)12-14-25)20-42(27)30(44)28(22(2)17-21)39-33(47)51-34(3,4)5/h8,10-14,21-23,26-28H,7,9,15-20H2,1-6H3,(H,38,46)(H,39,47)(H,40,43)(H,41,45)/b10-8-/t21-,22-,23-,26-,27+,28+,36-/m1/s1
InChIKeyNFIKCVMHYCUYIR-KQKDGLBASA-N
XLogP4.12
TPSA189.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500747.89
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(4-fluorophenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(4-fluorophenyl)carbamate?
The IUPAC name of [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(4-fluorophenyl)carbamate (CID 74223739) is [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(4-fluorophenyl)carbamate.
What is the SMILES notation for [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(4-fluorophenyl)carbamate?
The canonical SMILES for [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(4-fluorophenyl)carbamate is C[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)Nc3ccc(F)cc3)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)C1.
What is the InChIKey of [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(4-fluorophenyl)carbamate?
The InChIKey is NFIKCVMHYCUYIR-KQKDGLBASA-N. The full InChI is InChI=1S/C36H50FN5O9S/c1-21-9-7-8-10-23-19-36(23,31(45)41-52(48,49)35(6)15-16-35)40-29(43)27-18-26(50-32(46)38-25-13-11-24(37)12-14-25)20-42(27)30(44)28(22(2)17-21)39-33(47)51-34(3,4)5/h8,10-14,21-23,26-28H,7,9,15-20H2,1-6H3,(H,38,46)(H,39,47)(H,40,43)(H,41,45)/b10-8-/t21-,22-,23-,26-,27+,28+,36-/m1/s1.
What are the key properties of [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(4-fluorophenyl)carbamate?
[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(4-fluorophenyl)carbamate has a molecular weight of 747.89 g/mol, XLogP of 4.12, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(4-fluorophenyl)carbamate is sourced from PubChem (CID 74223739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).