[(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[2-(4-methoxyphenyl)acetyl]amino]-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-[(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;2-(4-methoxyphenyl)acetyl chloride

C83H101ClF2N10O20S2 — CID 159683788

About [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[2-(4-methoxyphenyl)acetyl]amino]-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-[(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;2-(4-methoxyphenyl)acetyl chloride

[(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[2-(4-methoxyphenyl)acetyl]amino]-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-[(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;2-(4-methoxyphenyl)acetyl chloride (PubChem CID 159683788) has the molecular formula C83H101ClF2N10O20S2 and a molecular weight of 1696.35 g/mol. Its IUPAC name is [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[2-(4-methoxyphenyl)acetyl]amino]-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-[(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;2-(4-methoxyphenyl)acetyl chloride.

Molecular Properties

• Compound Name: [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[2-(4-methoxyphenyl)acetyl]amino]-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-[(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;2-(4-methoxyphenyl)acetyl chloride
• PubChem CID: 159683788
• Molecular Formula: C83H101ClF2N10O20S2
• Molecular Weight: 1696.35 g/mol
• Exact Mass: 1694.63
• IUPAC Name: [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[2-(4-methoxyphenyl)acetyl]amino]-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-[(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;2-(4-methoxyphenyl)acetyl chloride
• SMILES: CC(C)(C)OC(=O)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.COc1ccc(CC(=O)Cl)cc1.COc1ccc(CC(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)C3C[C@@H](OC(=O)N4Cc5cccc(F)c5C4)CN3C2=O)cc1
• InChI: InChI=1S/C39H46FN5O9S.C35H46FN5O9S.C9H9ClO2/c1-53-27-14-12-24(13-15-27)18-34(46)41-32-11-6-4-2-3-5-9-26-20-39(26,37(49)43-55(51,52)29-16-17-29)42-35(47)33-19-28(22-45(33)36(32)48)54-38(50)44-21-25-8-7-10-31(40)30(25)23-44;1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40;1-12-8-4-2-7(3-5-8)6-9(10)11/h5,7-10,12-15,26,28-29,32-33H,2-4,6,11,16-23H2,1H3,(H,41,46)(H,42,47)(H,43,49);7,9-12,22-24,27-28H,4-6,8,13-20H2,1-3H3,(H,37,45)(H,38,42)(H,39,44);2-5H,6H2,1H3/b9-5-;11-7-;/t26-,28-,32+,33?,39-;22-,23-,27+,28?,35-;/m11./s1
• InChIKey: MVNNCPPSWWIKKW-HLZBKQLTSA-N
• XLogP: 8.13
• TPSA: 387.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1696.35
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[2-(4-methoxyphenyl)acetyl]amino]-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-[(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;2-(4-methoxyphenyl)acetyl chloride?

The IUPAC name of [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[2-(4-methoxyphenyl)acetyl]amino]-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-[(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;2-(4-methoxyphenyl)acetyl chloride (CID 159683788) is [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[2-(4-methoxyphenyl)acetyl]amino]-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-[(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;2-(4-methoxyphenyl)acetyl chloride.

What is the SMILES notation for [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[2-(4-methoxyphenyl)acetyl]amino]-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-[(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;2-(4-methoxyphenyl)acetyl chloride?

The canonical SMILES for [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[2-(4-methoxyphenyl)acetyl]amino]-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-[(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;2-(4-methoxyphenyl)acetyl chloride is CC(C)(C)OC(=O)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.COc1ccc(CC(=O)Cl)cc1.COc1ccc(CC(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)C3C[C@@H](OC(=O)N4Cc5cccc(F)c5C4)CN3C2=O)cc1.

What is the InChIKey of [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[2-(4-methoxyphenyl)acetyl]amino]-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-[(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;2-(4-methoxyphenyl)acetyl chloride?

The InChIKey is MVNNCPPSWWIKKW-HLZBKQLTSA-N. The full InChI is InChI=1S/C39H46FN5O9S.C35H46FN5O9S.C9H9ClO2/c1-53-27-14-12-24(13-15-27)18-34(46)41-32-11-6-4-2-3-5-9-26-20-39(26,37(49)43-55(51,52)29-16-17-29)42-35(47)33-19-28(22-45(33)36(32)48)54-38(50)44-21-25-8-7-10-31(40)30(25)23-44;1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40;1-12-8-4-2-7(3-5-8)6-9(10)11/h5,7-10,12-15,26,28-29,32-33H,2-4,6,11,16-23H2,1H3,(H,41,46)(H,42,47)(H,43,49);7,9-12,22-24,27-28H,4-6,8,13-20H2,1-3H3,(H,37,45)(H,38,42)(H,39,44);2-5H,6H2,1H3/b9-5-;11-7-;/t26-,28-,32+,33?,39-;22-,23-,27+,28?,35-;/m11./s1.

What are the key properties of [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[2-(4-methoxyphenyl)acetyl]amino]-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-[(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;2-(4-methoxyphenyl)acetyl chloride?

[(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[2-(4-methoxyphenyl)acetyl]amino]-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-[(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;2-(4-methoxyphenyl)acetyl chloride has a molecular weight of 1696.35 g/mol, XLogP of 8.13, 16 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[2-(4-methoxyphenyl)acetyl]amino]-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-[(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;2-(4-methoxyphenyl)acetyl chloride is sourced from PubChem (CID 159683788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).