[(1S,4R,6R,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate

C37H43ClN6O9S — CID 59554523

About [(1S,4R,6R,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-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,6R,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-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 59554523) has the molecular formula C37H43ClN6O9S and a molecular weight of 783.30 g/mol. Its IUPAC name is [(1S,4R,6R,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-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,6R,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-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: 59554523
• Molecular Formula: C37H43ClN6O9S
• Molecular Weight: 783.30 g/mol
• Exact Mass: 782.25
• IUPAC Name: [(1S,4R,6R,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
• SMILES: O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@@H]2/C=C\CCCCC[C@H](Nc2c(N3CCC3)c(=O)c2=O)C(=O)N2C[C@H](OC(=O)N3Cc4cccc(Cl)c4C3)C[C@@H]12
• InChI: InChI=1S/C37H43ClN6O9S/c38-26-10-6-8-21-18-43(20-25(21)26)36(50)53-23-16-28-33(47)40-37(35(49)41-54(51,52)24-12-13-24)17-22(37)9-4-2-1-3-5-11-27(34(48)44(28)19-23)39-29-30(32(46)31(29)45)42-14-7-15-42/h4,6,8-10,22-24,27-28,39H,1-3,5,7,11-20H2,(H,40,47)(H,41,49)/b9-4-/t22-,23+,27-,28-,37+/m0/s1
• InChIKey: XDAPHYDGZUQCRG-YTTQFDJCSA-N
• XLogP: 2.05
• TPSA: 191.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.30
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-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,6R,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate (CID 59554523) is [(1S,4R,6R,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-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,6R,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-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,6R,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate is O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@@H]2/C=C\CCCCC[C@H](Nc2c(N3CCC3)c(=O)c2=O)C(=O)N2C[C@H](OC(=O)N3Cc4cccc(Cl)c4C3)C[C@@H]12.

What is the InChIKey of [(1S,4R,6R,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-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 XDAPHYDGZUQCRG-YTTQFDJCSA-N. The full InChI is InChI=1S/C37H43ClN6O9S/c38-26-10-6-8-21-18-43(20-25(21)26)36(50)53-23-16-28-33(47)40-37(35(49)41-54(51,52)24-12-13-24)17-22(37)9-4-2-1-3-5-11-27(34(48)44(28)19-23)39-29-30(32(46)31(29)45)42-14-7-15-42/h4,6,8-10,22-24,27-28,39H,1-3,5,7,11-20H2,(H,40,47)(H,41,49)/b9-4-/t22-,23+,27-,28-,37+/m0/s1.

What are the key properties of [(1S,4R,6R,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-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,6R,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-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 783.30 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6R,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-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 59554523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).