[(7Z)-4-[(2-chloro-5-methylthiophen-3-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

C37H45Cl2N5O9S2 — CID 70995997

About [(7Z)-4-[(2-chloro-5-methylthiophen-3-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-[(2-chloro-5-methylthiophen-3-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 70995997) has the molecular formula C37H45Cl2N5O9S2 and a molecular weight of 838.83 g/mol. Its IUPAC name is [(7Z)-4-[(2-chloro-5-methylthiophen-3-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-[(2-chloro-5-methylthiophen-3-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: 70995997
• Molecular Formula: C37H45Cl2N5O9S2
• Molecular Weight: 838.83 g/mol
• Exact Mass: 837.20
• IUPAC Name: [(7Z)-4-[(2-chloro-5-methylthiophen-3-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: Cc1cc(S(=O)(=O)NC(=O)C23CC2/C=C\CCCCCC(NC(=O)OC(C)(C)C)C(=O)N2CC(OC(=O)N4Cc5cccc(Cl)c5C4)CC2C(=O)N3)c(Cl)s1
• InChI: InChI=1S/C37H45Cl2N5O9S2/c1-21-15-29(30(39)54-21)55(50,51)42-33(47)37-17-23(37)12-8-6-5-7-9-14-27(40-34(48)53-36(2,3)4)32(46)44-19-24(16-28(44)31(45)41-37)52-35(49)43-18-22-11-10-13-26(38)25(22)20-43/h8,10-13,15,23-24,27-28H,5-7,9,14,16-20H2,1-4H3,(H,40,48)(H,41,45)(H,42,47)/b12-8-
• InChIKey: MYWDFYCDOAHOIY-WQLSENKSSA-N
• XLogP: 5.58
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.83
LogP ≤ 5	5.58
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-[(2-chloro-5-methylthiophen-3-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-[(2-chloro-5-methylthiophen-3-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 70995997) is [(7Z)-4-[(2-chloro-5-methylthiophen-3-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-[(2-chloro-5-methylthiophen-3-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-[(2-chloro-5-methylthiophen-3-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 Cc1cc(S(=O)(=O)NC(=O)C23CC2/C=C\CCCCCC(NC(=O)OC(C)(C)C)C(=O)N2CC(OC(=O)N4Cc5cccc(Cl)c5C4)CC2C(=O)N3)c(Cl)s1.

What is the InChIKey of [(7Z)-4-[(2-chloro-5-methylthiophen-3-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 MYWDFYCDOAHOIY-WQLSENKSSA-N. The full InChI is InChI=1S/C37H45Cl2N5O9S2/c1-21-15-29(30(39)54-21)55(50,51)42-33(47)37-17-23(37)12-8-6-5-7-9-14-27(40-34(48)53-36(2,3)4)32(46)44-19-24(16-28(44)31(45)41-37)52-35(49)43-18-22-11-10-13-26(38)25(22)20-43/h8,10-13,15,23-24,27-28H,5-7,9,14,16-20H2,1-4H3,(H,40,48)(H,41,45)(H,42,47)/b12-8-.

What are the key properties of [(7Z)-4-[(2-chloro-5-methylthiophen-3-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-[(2-chloro-5-methylthiophen-3-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 838.83 g/mol, XLogP of 5.58, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(7Z)-4-[(2-chloro-5-methylthiophen-3-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 70995997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).