tert-butyl (3S)-3-[(2S,4R)-4-[(3-chloro-8-methoxy-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

C42H49ClN4O10S — CID 158908189

About tert-butyl (3S)-3-[(2S,4R)-4-[(3-chloro-8-methoxy-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

tert-butyl (3S)-3-[(2S,4R)-4-[(3-chloro-8-methoxy-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (PubChem CID 158908189) has the molecular formula C42H49ClN4O10S and a molecular weight of 837.39 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2S,4R)-4-[(3-chloro-8-methoxy-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[(2S,4R)-4-[(3-chloro-8-methoxy-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
• PubChem CID: 158908189
• Molecular Formula: C42H49ClN4O10S
• Molecular Weight: 837.39 g/mol
• Exact Mass: 836.29
• IUPAC Name: tert-butyl (3S)-3-[(2S,4R)-4-[(3-chloro-8-methoxy-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3c4cc(OC)ccc4oc3c3ccc(Cl)cc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C42H49ClN4O10S/c1-9-22-20-42(22,39(51)46-58(52,53)26-12-13-26)45-36(49)31-18-25(21-47(31)38(50)30(40(2,3)4)19-33(48)57-41(5,6)7)55-37-28-16-23(43)10-14-27(28)35-34(44-37)29-17-24(54-8)11-15-32(29)56-35/h9-11,14-17,22,25-26,30-31H,1,12-13,18-21H2,2-8H3,(H,45,49)(H,46,51)/t22-,25-,30-,31+,42-/m1/s1
• InChIKey: JGHSKIIJDODMJH-BSQCYICZSA-N
• XLogP: 6.21
• TPSA: 183.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.39
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2S,4R)-4-[(3-chloro-8-methoxy-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The IUPAC name of tert-butyl (3S)-3-[(2S,4R)-4-[(3-chloro-8-methoxy-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (CID 158908189) is tert-butyl (3S)-3-[(2S,4R)-4-[(3-chloro-8-methoxy-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

What is the SMILES notation for tert-butyl (3S)-3-[(2S,4R)-4-[(3-chloro-8-methoxy-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The canonical SMILES for tert-butyl (3S)-3-[(2S,4R)-4-[(3-chloro-8-methoxy-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3c4cc(OC)ccc4oc3c3ccc(Cl)cc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl (3S)-3-[(2S,4R)-4-[(3-chloro-8-methoxy-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The InChIKey is JGHSKIIJDODMJH-BSQCYICZSA-N. The full InChI is InChI=1S/C42H49ClN4O10S/c1-9-22-20-42(22,39(51)46-58(52,53)26-12-13-26)45-36(49)31-18-25(21-47(31)38(50)30(40(2,3)4)19-33(48)57-41(5,6)7)55-37-28-16-23(43)10-14-27(28)35-34(44-37)29-17-24(54-8)11-15-32(29)56-35/h9-11,14-17,22,25-26,30-31H,1,12-13,18-21H2,2-8H3,(H,45,49)(H,46,51)/t22-,25-,30-,31+,42-/m1/s1.

What are the key properties of tert-butyl (3S)-3-[(2S,4R)-4-[(3-chloro-8-methoxy-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

tert-butyl (3S)-3-[(2S,4R)-4-[(3-chloro-8-methoxy-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 837.39 g/mol, XLogP of 6.21, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[(2S,4R)-4-[(3-chloro-8-methoxy-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 158908189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).