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

C41H52FN5O10S — CID 90712933

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

[(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(4-propan-2-yloxyphenyl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 90712933) has the molecular formula C41H52FN5O10S and a molecular weight of 825.96 g/mol. Its IUPAC name is [(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(4-propan-2-yloxyphenyl)sulfonylcarbamoyl]-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,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(4-propan-2-yloxyphenyl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 90712933
• Molecular Formula: C41H52FN5O10S
• Molecular Weight: 825.96 g/mol
• Exact Mass: 825.34
• IUPAC Name: [(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(4-propan-2-yloxyphenyl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: CC(C)Oc1ccc(S(=O)(=O)NC(=O)[C@@]23C[C@H]2C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H](OC(=O)N4Cc5cccc(F)c5C4)C[C@H]2C(=O)N3)cc1
• InChI: InChI=1S/C41H52FN5O10S/c1-25(2)55-28-16-18-30(19-17-28)58(53,54)45-37(50)41-21-27(41)13-9-7-6-8-10-15-33(43-38(51)57-40(3,4)5)36(49)47-23-29(20-34(47)35(48)44-41)56-39(52)46-22-26-12-11-14-32(42)31(26)24-46/h9,11-14,16-19,25,27,29,33-34H,6-8,10,15,20-24H2,1-5H3,(H,43,51)(H,44,48)(H,45,50)/t27-,29-,33+,34+,41-/m1/s1
• InChIKey: ACICJBZWDJLUAU-IXKCDPLLSA-N
• XLogP: 4.83
• TPSA: 189.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	825.96
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(4-propan-2-yloxyphenyl)sulfonylcarbamoyl]-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,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(4-propan-2-yloxyphenyl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 90712933) is [(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(4-propan-2-yloxyphenyl)sulfonylcarbamoyl]-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,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(4-propan-2-yloxyphenyl)sulfonylcarbamoyl]-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,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(4-propan-2-yloxyphenyl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is CC(C)Oc1ccc(S(=O)(=O)NC(=O)[C@@]23C[C@H]2C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H](OC(=O)N4Cc5cccc(F)c5C4)C[C@H]2C(=O)N3)cc1.

What is the InChIKey of [(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(4-propan-2-yloxyphenyl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is ACICJBZWDJLUAU-IXKCDPLLSA-N. The full InChI is InChI=1S/C41H52FN5O10S/c1-25(2)55-28-16-18-30(19-17-28)58(53,54)45-37(50)41-21-27(41)13-9-7-6-8-10-15-33(43-38(51)57-40(3,4)5)36(49)47-23-29(20-34(47)35(48)44-41)56-39(52)46-22-26-12-11-14-32(42)31(26)24-46/h9,11-14,16-19,25,27,29,33-34H,6-8,10,15,20-24H2,1-5H3,(H,43,51)(H,44,48)(H,45,50)/t27-,29-,33+,34+,41-/m1/s1.

What are the key properties of [(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(4-propan-2-yloxyphenyl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(4-propan-2-yloxyphenyl)sulfonylcarbamoyl]-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 825.96 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(4-propan-2-yloxyphenyl)sulfonylcarbamoyl]-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 90712933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).