cyclopentyl N-[(2S)-1-[(2S,4R)-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2-[[(1R)-2-ethenyl-1-(methylsulfanylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C43H57N7O8S2 — CID 142269552

About cyclopentyl N-[(2S)-1-[(2S,4R)-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2-[[(1R)-2-ethenyl-1-(methylsulfanylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

cyclopentyl N-[(2S)-1-[(2S,4R)-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2-[[(1R)-2-ethenyl-1-(methylsulfanylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 142269552) has the molecular formula C43H57N7O8S2 and a molecular weight of 864.10 g/mol. Its IUPAC name is cyclopentyl N-[(2S)-1-[(2S,4R)-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2-[[(1R)-2-ethenyl-1-(methylsulfanylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(2S)-1-[(2S,4R)-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2-[[(1R)-2-ethenyl-1-(methylsulfanylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 142269552
• Molecular Formula: C43H57N7O8S2
• Molecular Weight: 864.10 g/mol
• Exact Mass: 863.37
• IUPAC Name: cyclopentyl N-[(2S)-1-[(2S,4R)-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2-[[(1R)-2-ethenyl-1-(methylsulfanylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)CC(C)(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NSC
• InChI: InChI=1S/C43H57N7O8S2/c1-10-24-20-43(24,38(54)49-59-9)48-36(52)32-18-27(22-50(32)37(53)35(42(5,6)7)47-40(55)58-25-13-11-12-14-25)57-33-19-30(44-29-17-26(56-8)15-16-28(29)33)31-23-60-39(45-31)46-34(51)21-41(2,3)4/h10,15-17,19,23-25,27,32,35H,1,11-14,18,20-22H2,2-9H3,(H,47,55)(H,48,52)(H,49,54)(H,45,46,51)/t24?,27-,32+,35-,43-/m1/s1
• InChIKey: VFUAXDVHXGNGDU-UHWUNRIYSA-N
• XLogP: 6.63
• TPSA: 190.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.10
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(2S)-1-[(2S,4R)-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2-[[(1R)-2-ethenyl-1-(methylsulfanylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of cyclopentyl N-[(2S)-1-[(2S,4R)-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2-[[(1R)-2-ethenyl-1-(methylsulfanylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 142269552) is cyclopentyl N-[(2S)-1-[(2S,4R)-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2-[[(1R)-2-ethenyl-1-(methylsulfanylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(2S)-1-[(2S,4R)-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2-[[(1R)-2-ethenyl-1-(methylsulfanylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(2S)-1-[(2S,4R)-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2-[[(1R)-2-ethenyl-1-(methylsulfanylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)CC(C)(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NSC.

What is the InChIKey of cyclopentyl N-[(2S)-1-[(2S,4R)-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2-[[(1R)-2-ethenyl-1-(methylsulfanylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VFUAXDVHXGNGDU-UHWUNRIYSA-N. The full InChI is InChI=1S/C43H57N7O8S2/c1-10-24-20-43(24,38(54)49-59-9)48-36(52)32-18-27(22-50(32)37(53)35(42(5,6)7)47-40(55)58-25-13-11-12-14-25)57-33-19-30(44-29-17-26(56-8)15-16-28(29)33)31-23-60-39(45-31)46-34(51)21-41(2,3)4/h10,15-17,19,23-25,27,32,35H,1,11-14,18,20-22H2,2-9H3,(H,47,55)(H,48,52)(H,49,54)(H,45,46,51)/t24?,27-,32+,35-,43-/m1/s1.

What are the key properties of cyclopentyl N-[(2S)-1-[(2S,4R)-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2-[[(1R)-2-ethenyl-1-(methylsulfanylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

cyclopentyl N-[(2S)-1-[(2S,4R)-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2-[[(1R)-2-ethenyl-1-(methylsulfanylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 864.10 g/mol, XLogP of 6.63, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(2S)-1-[(2S,4R)-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2-[[(1R)-2-ethenyl-1-(methylsulfanylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 142269552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).