[(1S,4R,6S,7Z,14R,18R)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate

C37H43Cl3N4O9S2 — CID 160575175

About [(1S,4R,6S,7Z,14R,18R)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6S,7Z,14R,18R)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 160575175) has the molecular formula C37H43Cl3N4O9S2 and a molecular weight of 858.26 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14R,18R)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,14R,18R)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 160575175
• Molecular Formula: C37H43Cl3N4O9S2
• Molecular Weight: 858.26 g/mol
• Exact Mass: 856.15
• IUPAC Name: [(1S,4R,6S,7Z,14R,18R)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)c2cc(Cl)sc2Cl)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(Cl)c4C3)CN2C1=O
• InChI: InChI=1S/C37H43Cl3N4O9S2/c1-36(2,3)53-30(45)14-21-10-7-5-4-6-8-12-23-17-37(23,34(48)42-55(50,51)28-16-29(39)54-31(28)40)41-32(46)27-15-24(19-44(27)33(21)47)52-35(49)43-18-22-11-9-13-26(38)25(22)20-43/h8-9,11-13,16,21,23-24,27H,4-7,10,14-15,17-20H2,1-3H3,(H,41,46)(H,42,48)/b12-8-/t21-,23-,24-,27+,37-/m1/s1
• InChIKey: RBAZNWBIQORSSH-ODKRHAEUSA-N
• XLogP: 6.38
• TPSA: 168.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.26
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
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,7Z,14R,18R)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1S,4R,6S,7Z,14R,18R)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate (CID 160575175) is [(1S,4R,6S,7Z,14R,18R)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(1S,4R,6S,7Z,14R,18R)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(1S,4R,6S,7Z,14R,18R)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)c2cc(Cl)sc2Cl)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(Cl)c4C3)CN2C1=O.

What is the InChIKey of [(1S,4R,6S,7Z,14R,18R)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is RBAZNWBIQORSSH-ODKRHAEUSA-N. The full InChI is InChI=1S/C37H43Cl3N4O9S2/c1-36(2,3)53-30(45)14-21-10-7-5-4-6-8-12-23-17-37(23,34(48)42-55(50,51)28-16-29(39)54-31(28)40)41-32(46)27-15-24(19-44(27)33(21)47)52-35(49)43-18-22-11-9-13-26(38)25(22)20-43/h8-9,11-13,16,21,23-24,27H,4-7,10,14-15,17-20H2,1-3H3,(H,41,46)(H,42,48)/b12-8-/t21-,23-,24-,27+,37-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,14R,18R)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate?

[(1S,4R,6S,7Z,14R,18R)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 858.26 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14R,18R)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 160575175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).