tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-7-methoxy-2-propylquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

C41H58BrN3O10S — CID 161464928

About tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-7-methoxy-2-propylquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-7-methoxy-2-propylquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (PubChem CID 161464928) has the molecular formula C41H58BrN3O10S and a molecular weight of 864.90 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-7-methoxy-2-propylquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-7-methoxy-2-propylquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
• PubChem CID: 161464928
• Molecular Formula: C41H58BrN3O10S
• Molecular Weight: 864.90 g/mol
• Exact Mass: 863.30
• IUPAC Name: tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-7-methoxy-2-propylquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
• SMILES: CCCc1cc(O[C@@H]2C[C@@H](C(=O)C[C@]3(C(=O)NS(=O)(=O)OC4(C)CC4)C[C@H]3CC)N(C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C2)c2ccc(OC)c(Br)c2n1
• InChI: InChI=1S/C41H58BrN3O10S/c1-11-13-25-18-32(27-14-15-31(52-10)34(42)35(27)43-25)53-26-19-29(45(23-26)36(48)28(38(3,4)5)20-33(47)54-39(6,7)8)30(46)22-41(21-24(41)12-2)37(49)44-56(50,51)55-40(9)16-17-40/h14-15,18,24,26,28-29H,11-13,16-17,19-23H2,1-10H3,(H,44,49)/t24-,26-,28-,29+,41-/m1/s1
• InChIKey: DYWRSFOEBLWMCB-AMCIIXDASA-N
• XLogP: 7.01
• TPSA: 167.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.90
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-7-methoxy-2-propylquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The IUPAC name of tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-7-methoxy-2-propylquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (CID 161464928) is tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-7-methoxy-2-propylquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

What is the SMILES notation for tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-7-methoxy-2-propylquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The canonical SMILES for tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-7-methoxy-2-propylquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is CCCc1cc(O[C@@H]2C[C@@H](C(=O)C[C@]3(C(=O)NS(=O)(=O)OC4(C)CC4)C[C@H]3CC)N(C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C2)c2ccc(OC)c(Br)c2n1.

What is the InChIKey of tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-7-methoxy-2-propylquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The InChIKey is DYWRSFOEBLWMCB-AMCIIXDASA-N. The full InChI is InChI=1S/C41H58BrN3O10S/c1-11-13-25-18-32(27-14-15-31(52-10)34(42)35(27)43-25)53-26-19-29(45(23-26)36(48)28(38(3,4)5)20-33(47)54-39(6,7)8)30(46)22-41(21-24(41)12-2)37(49)44-56(50,51)55-40(9)16-17-40/h14-15,18,24,26,28-29H,11-13,16-17,19-23H2,1-10H3,(H,44,49)/t24-,26-,28-,29+,41-/m1/s1.

What are the key properties of tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-7-methoxy-2-propylquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-7-methoxy-2-propylquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 864.90 g/mol, XLogP of 7.01, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-7-methoxy-2-propylquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 161464928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).