[(7Z)-4-[(5-chlorothiophen-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-chloro-1,3-dihydroisoindole-2-carboxylate

C36H43Cl2N5O9S2 — CID 70294900

About [(7Z)-4-[(5-chlorothiophen-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-chloro-1,3-dihydroisoindole-2-carboxylate

[(7Z)-4-[(5-chlorothiophen-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-chloro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 70294900) has the molecular formula C36H43Cl2N5O9S2 and a molecular weight of 824.81 g/mol. Its IUPAC name is [(7Z)-4-[(5-chlorothiophen-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-chloro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(7Z)-4-[(5-chlorothiophen-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-chloro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 70294900
• Molecular Formula: C36H43Cl2N5O9S2
• Molecular Weight: 824.81 g/mol
• Exact Mass: 823.19
• IUPAC Name: [(7Z)-4-[(5-chlorothiophen-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-chloro-1,3-dihydroisoindole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)NC1CCCCC/C=C\C2CC2(C(=O)NS(=O)(=O)c2ccc(Cl)s2)NC(=O)C2CC(OC(=O)N3Cc4cccc(Cl)c4C3)CN2C1=O
• InChI: InChI=1S/C36H43Cl2N5O9S2/c1-35(2,3)52-33(47)39-26-13-8-6-4-5-7-11-22-17-36(22,32(46)41-54(49,50)29-15-14-28(38)53-29)40-30(44)27-16-23(19-43(27)31(26)45)51-34(48)42-18-21-10-9-12-25(37)24(21)20-42/h7,9-12,14-15,22-23,26-27H,4-6,8,13,16-20H2,1-3H3,(H,39,47)(H,40,44)(H,41,46)/b11-7-
• InChIKey: REUXYUSWSQRQHQ-XFFZJAGNSA-N
• XLogP: 5.27
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.81
LogP ≤ 5	5.27
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 [(7Z)-4-[(5-chlorothiophen-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-chloro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(7Z)-4-[(5-chlorothiophen-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-chloro-1,3-dihydroisoindole-2-carboxylate (CID 70294900) is [(7Z)-4-[(5-chlorothiophen-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-chloro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(7Z)-4-[(5-chlorothiophen-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-chloro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(7Z)-4-[(5-chlorothiophen-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-chloro-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)NC1CCCCC/C=C\C2CC2(C(=O)NS(=O)(=O)c2ccc(Cl)s2)NC(=O)C2CC(OC(=O)N3Cc4cccc(Cl)c4C3)CN2C1=O.

What is the InChIKey of [(7Z)-4-[(5-chlorothiophen-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-chloro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is REUXYUSWSQRQHQ-XFFZJAGNSA-N. The full InChI is InChI=1S/C36H43Cl2N5O9S2/c1-35(2,3)52-33(47)39-26-13-8-6-4-5-7-11-22-17-36(22,32(46)41-54(49,50)29-15-14-28(38)53-29)40-30(44)27-16-23(19-43(27)31(26)45)51-34(48)42-18-21-10-9-12-25(37)24(21)20-42/h7,9-12,14-15,22-23,26-27H,4-6,8,13,16-20H2,1-3H3,(H,39,47)(H,40,44)(H,41,46)/b11-7-.

What are the key properties of [(7Z)-4-[(5-chlorothiophen-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-chloro-1,3-dihydroisoindole-2-carboxylate?

[(7Z)-4-[(5-chlorothiophen-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-chloro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 824.81 g/mol, XLogP of 5.27, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(7Z)-4-[(5-chlorothiophen-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-chloro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 70294900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).