tert-butyl (3S)-3-[(2S,4R)-4-[[9-chloro-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-8-methoxy-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

C44H54ClN5O11S2 — CID 158499507

About tert-butyl (3S)-3-[(2S,4R)-4-[[9-chloro-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-8-methoxy-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

tert-butyl (3S)-3-[(2S,4R)-4-[[9-chloro-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-8-methoxy-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (PubChem CID 158499507) has the molecular formula C44H54ClN5O11S2 and a molecular weight of 928.53 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2S,4R)-4-[[9-chloro-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-8-methoxy-[1]benzofuro[3,2-b]pyridin-4-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-[[9-chloro-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-8-methoxy-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
• PubChem CID: 158499507
• Molecular Formula: C44H54ClN5O11S2
• Molecular Weight: 928.53 g/mol
• Exact Mass: 927.29
• IUPAC Name: tert-butyl (3S)-3-[(2S,4R)-4-[[9-chloro-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-8-methoxy-[1]benzofuro[3,2-b]pyridin-4-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](Oc2cc(-c3cnc(C(C)(C)O)s3)nc3c2oc2ccc(OC)c(Cl)c23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C44H54ClN5O11S2/c1-11-22-19-44(22,39(54)49-63(56,57)24-12-13-24)48-37(52)27-16-23(21-50(27)38(53)25(41(2,3)4)17-32(51)61-42(5,6)7)59-30-18-26(31-20-46-40(62-31)43(8,9)55)47-35-33-28(60-36(30)35)14-15-29(58-10)34(33)45/h11,14-15,18,20,22-25,27,55H,1,12-13,16-17,19,21H2,2-10H3,(H,48,52)(H,49,54)/t22-,23-,25-,27+,44-/m1/s1
• InChIKey: HJSFZBWBCCHTGK-GABAUQCFSA-N
• XLogP: 6.41
• TPSA: 216.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.53
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[[9-chloro-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-8-methoxy-[1]benzofuro[3,2-b]pyridin-4-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-[[9-chloro-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-8-methoxy-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (CID 158499507) is tert-butyl (3S)-3-[(2S,4R)-4-[[9-chloro-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-8-methoxy-[1]benzofuro[3,2-b]pyridin-4-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-[[9-chloro-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-8-methoxy-[1]benzofuro[3,2-b]pyridin-4-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-[[9-chloro-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-8-methoxy-[1]benzofuro[3,2-b]pyridin-4-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](Oc2cc(-c3cnc(C(C)(C)O)s3)nc3c2oc2ccc(OC)c(Cl)c23)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-[[9-chloro-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-8-methoxy-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The InChIKey is HJSFZBWBCCHTGK-GABAUQCFSA-N. The full InChI is InChI=1S/C44H54ClN5O11S2/c1-11-22-19-44(22,39(54)49-63(56,57)24-12-13-24)48-37(52)27-16-23(21-50(27)38(53)25(41(2,3)4)17-32(51)61-42(5,6)7)59-30-18-26(31-20-46-40(62-31)43(8,9)55)47-35-33-28(60-36(30)35)14-15-29(58-10)34(33)45/h11,14-15,18,20,22-25,27,55H,1,12-13,16-17,19,21H2,2-10H3,(H,48,52)(H,49,54)/t22-,23-,25-,27+,44-/m1/s1.

What are the key properties of tert-butyl (3S)-3-[(2S,4R)-4-[[9-chloro-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-8-methoxy-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

tert-butyl (3S)-3-[(2S,4R)-4-[[9-chloro-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-8-methoxy-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 928.53 g/mol, XLogP of 6.41, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[(2S,4R)-4-[[9-chloro-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-8-methoxy-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 158499507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).