tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

C39H52N4O10S — CID 157178000

About tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (PubChem CID 157178000) has the molecular formula C39H52N4O10S and a molecular weight of 768.93 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
• PubChem CID: 157178000
• Molecular Formula: C39H52N4O10S
• Molecular Weight: 768.93 g/mol
• Exact Mass: 768.34
• IUPAC Name: tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
• SMILES: COc1ccc2c(O[C@@H]3C[C@@H](C(=O)C[C@]4(C(=O)NS(=O)(=O)OC5(C)CC5)C[C@H]4CCC#N)N(C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C3)nccc2c1
• InChI: InChI=1S/C39H52N4O10S/c1-36(2,3)29(20-32(45)52-37(4,5)6)34(46)43-23-27(51-33-28-12-11-26(50-8)18-24(28)13-17-41-33)19-30(43)31(44)22-39(21-25(39)10-9-16-40)35(47)42-54(48,49)53-38(7)14-15-38/h11-13,17-18,25,27,29-30H,9-10,14-15,19-23H2,1-8H3,(H,42,47)/t25-,27-,29-,30+,39-/m1/s1
• InChIKey: WEUJZUPHNVITRJ-OEODIPOHSA-N
• XLogP: 5.19
• TPSA: 191.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.93
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The IUPAC name of tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (CID 157178000) is tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

What is the SMILES notation for tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The canonical SMILES for tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is COc1ccc2c(O[C@@H]3C[C@@H](C(=O)C[C@]4(C(=O)NS(=O)(=O)OC5(C)CC5)C[C@H]4CCC#N)N(C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C3)nccc2c1.

What is the InChIKey of tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The InChIKey is WEUJZUPHNVITRJ-OEODIPOHSA-N. The full InChI is InChI=1S/C39H52N4O10S/c1-36(2,3)29(20-32(45)52-37(4,5)6)34(46)43-23-27(51-33-28-12-11-26(50-8)18-24(28)13-17-41-33)19-30(43)31(44)22-39(21-25(39)10-9-16-40)35(47)42-54(48,49)53-38(7)14-15-38/h11-13,17-18,25,27,29-30H,9-10,14-15,19-23H2,1-8H3,(H,42,47)/t25-,27-,29-,30+,39-/m1/s1.

What are the key properties of tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 768.93 g/mol, XLogP of 5.19, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 157178000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).