[(1S,4R,6S,7Z,14S,18R)-4-[(2-methylphenyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate

C38H46ClN5O10S — CID 70902845

About [(1S,4R,6S,7Z,14S,18R)-4-[(2-methylphenyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6S,7Z,14S,18R)-4-[(2-methylphenyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 70902845) has the molecular formula C38H46ClN5O10S and a molecular weight of 800.33 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-4-[(2-methylphenyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-11-oxa-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,14S,18R)-4-[(2-methylphenyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 70902845
• Molecular Formula: C38H46ClN5O10S
• Molecular Weight: 800.33 g/mol
• Exact Mass: 799.27
• IUPAC Name: [(1S,4R,6S,7Z,14S,18R)-4-[(2-methylphenyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
• SMILES: Cc1ccccc1S(=O)(=O)NC(=O)[C@@]12C[C@H]1/C=C\CCOCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N3Cc4cccc(Cl)c4C3)C[C@H]1C(=O)N2
• InChI: InChI=1S/C38H46ClN5O10S/c1-23-10-5-6-14-31(23)55(50,51)42-34(47)38-19-25(38)12-7-8-16-52-17-15-29(40-35(48)54-37(2,3)4)33(46)44-21-26(18-30(44)32(45)41-38)53-36(49)43-20-24-11-9-13-28(39)27(24)22-43/h5-7,9-14,25-26,29-30H,8,15-22H2,1-4H3,(H,40,48)(H,41,45)(H,42,47)/b12-7-/t25-,26-,29+,30+,38-/m1/s1
• InChIKey: JOWLWSQMGHEYSQ-MTOVJECHSA-N
• XLogP: 3.71
• TPSA: 189.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	800.33
LogP ≤ 5	3.71
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 [(1S,4R,6S,7Z,14S,18R)-4-[(2-methylphenyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-11-oxa-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,14S,18R)-4-[(2-methylphenyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate (CID 70902845) is [(1S,4R,6S,7Z,14S,18R)-4-[(2-methylphenyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-11-oxa-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,14S,18R)-4-[(2-methylphenyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-11-oxa-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,14S,18R)-4-[(2-methylphenyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate is Cc1ccccc1S(=O)(=O)NC(=O)[C@@]12C[C@H]1/C=C\CCOCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N3Cc4cccc(Cl)c4C3)C[C@H]1C(=O)N2.

What is the InChIKey of [(1S,4R,6S,7Z,14S,18R)-4-[(2-methylphenyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is JOWLWSQMGHEYSQ-MTOVJECHSA-N. The full InChI is InChI=1S/C38H46ClN5O10S/c1-23-10-5-6-14-31(23)55(50,51)42-34(47)38-19-25(38)12-7-8-16-52-17-15-29(40-35(48)54-37(2,3)4)33(46)44-21-26(18-30(44)32(45)41-38)53-36(49)43-20-24-11-9-13-28(39)27(24)22-43/h5-7,9-14,25-26,29-30H,8,15-22H2,1-4H3,(H,40,48)(H,41,45)(H,42,47)/b12-7-/t25-,26-,29+,30+,38-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,14S,18R)-4-[(2-methylphenyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate?

[(1S,4R,6S,7Z,14S,18R)-4-[(2-methylphenyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-11-oxa-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 800.33 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14S,18R)-4-[(2-methylphenyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-11-oxa-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 70902845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).