[(1S,4R,6S,14S,18R)-4-[(4-methoxythiophen-2-yl)sulfonylcarbamoyl]-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

C37H46FN5O10S2 — CID 90790843

About [(1S,4R,6S,14S,18R)-4-[(4-methoxythiophen-2-yl)sulfonylcarbamoyl]-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,14S,18R)-4-[(4-methoxythiophen-2-yl)sulfonylcarbamoyl]-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 90790843) has the molecular formula C37H46FN5O10S2 and a molecular weight of 803.93 g/mol. Its IUPAC name is [(1S,4R,6S,14S,18R)-4-[(4-methoxythiophen-2-yl)sulfonylcarbamoyl]-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,14S,18R)-4-[(4-methoxythiophen-2-yl)sulfonylcarbamoyl]-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: 90790843
• Molecular Formula: C37H46FN5O10S2
• Molecular Weight: 803.93 g/mol
• Exact Mass: 803.27
• IUPAC Name: [(1S,4R,6S,14S,18R)-4-[(4-methoxythiophen-2-yl)sulfonylcarbamoyl]-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
• SMILES: COc1csc(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)c1
• InChI: InChI=1S/C37H46FN5O10S2/c1-36(2,3)53-34(47)39-28-14-9-7-5-6-8-12-23-17-37(23,33(46)41-55(49,50)30-16-25(51-4)21-54-30)40-31(44)29-15-24(19-43(29)32(28)45)52-35(48)42-18-22-11-10-13-27(38)26(22)20-42/h8,10-13,16,21,23-24,28-29H,5-7,9,14-15,17-20H2,1-4H3,(H,39,47)(H,40,44)(H,41,46)/t23-,24-,28+,29+,37-/m1/s1
• InChIKey: RWUKQYJZUNFKQW-KFBQAXTFSA-N
• XLogP: 4.11
• TPSA: 189.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.93
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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)-4-[(4-methoxythiophen-2-yl)sulfonylcarbamoyl]-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,14S,18R)-4-[(4-methoxythiophen-2-yl)sulfonylcarbamoyl]-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 90790843) is [(1S,4R,6S,14S,18R)-4-[(4-methoxythiophen-2-yl)sulfonylcarbamoyl]-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,14S,18R)-4-[(4-methoxythiophen-2-yl)sulfonylcarbamoyl]-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,14S,18R)-4-[(4-methoxythiophen-2-yl)sulfonylcarbamoyl]-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 COc1csc(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)c1.

What is the InChIKey of [(1S,4R,6S,14S,18R)-4-[(4-methoxythiophen-2-yl)sulfonylcarbamoyl]-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 RWUKQYJZUNFKQW-KFBQAXTFSA-N. The full InChI is InChI=1S/C37H46FN5O10S2/c1-36(2,3)53-34(47)39-28-14-9-7-5-6-8-12-23-17-37(23,33(46)41-55(49,50)30-16-25(51-4)21-54-30)40-31(44)29-15-24(19-43(29)32(28)45)52-35(48)42-18-22-11-10-13-27(38)26(22)20-42/h8,10-13,16,21,23-24,28-29H,5-7,9,14-15,17-20H2,1-4H3,(H,39,47)(H,40,44)(H,41,46)/t23-,24-,28+,29+,37-/m1/s1.

What are the key properties of [(1S,4R,6S,14S,18R)-4-[(4-methoxythiophen-2-yl)sulfonylcarbamoyl]-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,14S,18R)-4-[(4-methoxythiophen-2-yl)sulfonylcarbamoyl]-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 803.93 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,14S,18R)-4-[(4-methoxythiophen-2-yl)sulfonylcarbamoyl]-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 90790843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).