[(1S,4R,6S,7Z,14S,18R)-14-amino-4-[(4-chlorophenyl)sulfonylcarbamoyl]-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

C32H35Cl2N5O8S — CID 68655026

About [(1S,4R,6S,7Z,14S,18R)-14-amino-4-[(4-chlorophenyl)sulfonylcarbamoyl]-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)-14-amino-4-[(4-chlorophenyl)sulfonylcarbamoyl]-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 68655026) has the molecular formula C32H35Cl2N5O8S and a molecular weight of 720.63 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-14-amino-4-[(4-chlorophenyl)sulfonylcarbamoyl]-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)-14-amino-4-[(4-chlorophenyl)sulfonylcarbamoyl]-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: 68655026
• Molecular Formula: C32H35Cl2N5O8S
• Molecular Weight: 720.63 g/mol
• Exact Mass: 719.16
• IUPAC Name: [(1S,4R,6S,7Z,14S,18R)-14-amino-4-[(4-chlorophenyl)sulfonylcarbamoyl]-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: N[C@H]1CCOCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(Cl)c4C3)CN2C1=O
• InChI: InChI=1S/C32H35Cl2N5O8S/c33-21-7-9-23(10-8-21)48(44,45)37-30(42)32-15-20(32)5-1-2-12-46-13-11-26(35)29(41)39-17-22(14-27(39)28(40)36-32)47-31(43)38-16-19-4-3-6-25(34)24(19)18-38/h1,3-10,20,22,26-27H,2,11-18,35H2,(H,36,40)(H,37,42)/b5-1-/t20-,22-,26+,27+,32-/m1/s1
• InChIKey: PFOUAFJWTVEEMQ-XUPDMYLSSA-N
• XLogP: 2.49
• TPSA: 177.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	720.63
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)-14-amino-4-[(4-chlorophenyl)sulfonylcarbamoyl]-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)-14-amino-4-[(4-chlorophenyl)sulfonylcarbamoyl]-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 68655026) is [(1S,4R,6S,7Z,14S,18R)-14-amino-4-[(4-chlorophenyl)sulfonylcarbamoyl]-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)-14-amino-4-[(4-chlorophenyl)sulfonylcarbamoyl]-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)-14-amino-4-[(4-chlorophenyl)sulfonylcarbamoyl]-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 N[C@H]1CCOCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(Cl)c4C3)CN2C1=O.

What is the InChIKey of [(1S,4R,6S,7Z,14S,18R)-14-amino-4-[(4-chlorophenyl)sulfonylcarbamoyl]-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 PFOUAFJWTVEEMQ-XUPDMYLSSA-N. The full InChI is InChI=1S/C32H35Cl2N5O8S/c33-21-7-9-23(10-8-21)48(44,45)37-30(42)32-15-20(32)5-1-2-12-46-13-11-26(35)29(41)39-17-22(14-27(39)28(40)36-32)47-31(43)38-16-19-4-3-6-25(34)24(19)18-38/h1,3-10,20,22,26-27H,2,11-18,35H2,(H,36,40)(H,37,42)/b5-1-/t20-,22-,26+,27+,32-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,14S,18R)-14-amino-4-[(4-chlorophenyl)sulfonylcarbamoyl]-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)-14-amino-4-[(4-chlorophenyl)sulfonylcarbamoyl]-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 720.63 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14S,18R)-14-amino-4-[(4-chlorophenyl)sulfonylcarbamoyl]-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 68655026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).