(3R)-N-(3-cyano-4-fluorophenyl)-3-[(E)-4-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-3-(1-hydroxyprop-2-ynyl)-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepin-7-yl]-1-hydroxybut-2-enyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

C38H30F2N8O8S2 — CID 154682313

About (3R)-N-(3-cyano-4-fluorophenyl)-3-[(E)-4-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-3-(1-hydroxyprop-2-ynyl)-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepin-7-yl]-1-hydroxybut-2-enyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

(3R)-N-(3-cyano-4-fluorophenyl)-3-[(E)-4-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-3-(1-hydroxyprop-2-ynyl)-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepin-7-yl]-1-hydroxybut-2-enyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 154682313) has the molecular formula C38H30F2N8O8S2 and a molecular weight of 828.84 g/mol. Its IUPAC name is (3R)-N-(3-cyano-4-fluorophenyl)-3-[(E)-4-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-3-(1-hydroxyprop-2-ynyl)-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepin-7-yl]-1-hydroxybut-2-enyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(3-cyano-4-fluorophenyl)-3-[(E)-4-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-3-(1-hydroxyprop-2-ynyl)-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepin-7-yl]-1-hydroxybut-2-enyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
• PubChem CID: 154682313
• Molecular Formula: C38H30F2N8O8S2
• Molecular Weight: 828.84 g/mol
• Exact Mass: 828.16
• IUPAC Name: (3R)-N-(3-cyano-4-fluorophenyl)-3-[(E)-4-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-3-(1-hydroxyprop-2-ynyl)-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepin-7-yl]-1-hydroxybut-2-enyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
• SMILES: C#CC(O)[C@H]1C=Cc2c(cn(C/C=C/C(O)[C@@H]3C=Cc4c(cn(C)c4C(=O)Nc4ccc(F)c(C#N)c4)S(=O)(=O)N3)c2C(=O)Nc2ccc(F)c(C#N)c2)S(=O)(=O)N1
• InChI: InChI=1S/C38H30F2N8O8S2/c1-3-31(49)29-12-9-26-34(58(55,56)45-29)20-48(36(26)38(52)44-24-7-11-28(40)22(16-24)18-42)14-4-5-32(50)30-13-8-25-33(57(53,54)46-30)19-47(2)35(25)37(51)43-23-6-10-27(39)21(15-23)17-41/h1,4-13,15-16,19-20,29-32,45-46,49-50H,14H2,2H3,(H,43,51)(H,44,52)/b5-4+/t29-,30+,31?,32?/m1/s1
• InChIKey: SJUJPGRRFHVRQS-PFOUNXGJSA-N
• XLogP: 2.31
• TPSA: 248.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.84
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-cyano-4-fluorophenyl)-3-[(E)-4-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-3-(1-hydroxyprop-2-ynyl)-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepin-7-yl]-1-hydroxybut-2-enyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The IUPAC name of (3R)-N-(3-cyano-4-fluorophenyl)-3-[(E)-4-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-3-(1-hydroxyprop-2-ynyl)-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepin-7-yl]-1-hydroxybut-2-enyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 154682313) is (3R)-N-(3-cyano-4-fluorophenyl)-3-[(E)-4-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-3-(1-hydroxyprop-2-ynyl)-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepin-7-yl]-1-hydroxybut-2-enyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.

What is the SMILES notation for (3R)-N-(3-cyano-4-fluorophenyl)-3-[(E)-4-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-3-(1-hydroxyprop-2-ynyl)-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepin-7-yl]-1-hydroxybut-2-enyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The canonical SMILES for (3R)-N-(3-cyano-4-fluorophenyl)-3-[(E)-4-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-3-(1-hydroxyprop-2-ynyl)-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepin-7-yl]-1-hydroxybut-2-enyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is C#CC(O)[C@H]1C=Cc2c(cn(C/C=C/C(O)[C@@H]3C=Cc4c(cn(C)c4C(=O)Nc4ccc(F)c(C#N)c4)S(=O)(=O)N3)c2C(=O)Nc2ccc(F)c(C#N)c2)S(=O)(=O)N1.

What is the InChIKey of (3R)-N-(3-cyano-4-fluorophenyl)-3-[(E)-4-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-3-(1-hydroxyprop-2-ynyl)-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepin-7-yl]-1-hydroxybut-2-enyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The InChIKey is SJUJPGRRFHVRQS-PFOUNXGJSA-N. The full InChI is InChI=1S/C38H30F2N8O8S2/c1-3-31(49)29-12-9-26-34(58(55,56)45-29)20-48(36(26)38(52)44-24-7-11-28(40)22(16-24)18-42)14-4-5-32(50)30-13-8-25-33(57(53,54)46-30)19-47(2)35(25)37(51)43-23-6-10-27(39)21(15-23)17-41/h1,4-13,15-16,19-20,29-32,45-46,49-50H,14H2,2H3,(H,43,51)(H,44,52)/b5-4+/t29-,30+,31?,32?/m1/s1.

What are the key properties of (3R)-N-(3-cyano-4-fluorophenyl)-3-[(E)-4-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-3-(1-hydroxyprop-2-ynyl)-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepin-7-yl]-1-hydroxybut-2-enyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?

(3R)-N-(3-cyano-4-fluorophenyl)-3-[(E)-4-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-3-(1-hydroxyprop-2-ynyl)-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepin-7-yl]-1-hydroxybut-2-enyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 828.84 g/mol, XLogP of 2.31, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(3-cyano-4-fluorophenyl)-3-[(E)-4-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-3-(1-hydroxyprop-2-ynyl)-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepin-7-yl]-1-hydroxybut-2-enyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 154682313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).