[(1S,4R,6S,15S,19R)-15-amino-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate

C32H39ClF2N6O7S — CID 89117755

About [(1S,4R,6S,15S,19R)-15-amino-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6S,15S,19R)-15-amino-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 89117755) has the molecular formula C32H39ClF2N6O7S and a molecular weight of 725.21 g/mol. Its IUPAC name is [(1S,4R,6S,15S,19R)-15-amino-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6S,15S,19R)-15-amino-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 89117755
• Molecular Formula: C32H39ClF2N6O7S
• Molecular Weight: 725.21 g/mol
• Exact Mass: 724.23
• IUPAC Name: [(1S,4R,6S,15S,19R)-15-amino-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
• SMILES: N[C@H]1CCCCCC=C=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)N2CCC(F)(F)C2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(Cl)c4C3)CN2C1=O
• InChI: InChI=1S/C32H39ClF2N6O7S/c33-24-10-7-8-20-16-39(18-23(20)24)30(45)48-22-14-26-27(42)37-32(29(44)38-49(46,47)40-13-12-31(34,35)19-40)15-21(32)9-5-3-1-2-4-6-11-25(36)28(43)41(26)17-22/h3,7-10,21-22,25-26H,1-2,4,6,11-19,36H2,(H,37,42)(H,38,44)/t5?,21-,22-,25+,26+,32-/m1/s1
• InChIKey: VNXFANXEMUNIMD-NJRHKYLUSA-N
• XLogP: 2.34
• TPSA: 171.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.21
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,15S,19R)-15-amino-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1S,4R,6S,15S,19R)-15-amino-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate (CID 89117755) is [(1S,4R,6S,15S,19R)-15-amino-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(1S,4R,6S,15S,19R)-15-amino-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(1S,4R,6S,15S,19R)-15-amino-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate is N[C@H]1CCCCCC=C=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)N2CCC(F)(F)C2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(Cl)c4C3)CN2C1=O.

What is the InChIKey of [(1S,4R,6S,15S,19R)-15-amino-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is VNXFANXEMUNIMD-NJRHKYLUSA-N. The full InChI is InChI=1S/C32H39ClF2N6O7S/c33-24-10-7-8-20-16-39(18-23(20)24)30(45)48-22-14-26-27(42)37-32(29(44)38-49(46,47)40-13-12-31(34,35)19-40)15-21(32)9-5-3-1-2-4-6-11-25(36)28(43)41(26)17-22/h3,7-10,21-22,25-26H,1-2,4,6,11-19,36H2,(H,37,42)(H,38,44)/t5?,21-,22-,25+,26+,32-/m1/s1.

What are the key properties of [(1S,4R,6S,15S,19R)-15-amino-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate?

[(1S,4R,6S,15S,19R)-15-amino-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 725.21 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,15S,19R)-15-amino-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 89117755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).