tert-butyl (3R)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carbonyl]dec-9-enoate

C46H61N5O9S2 — CID 148561094

About tert-butyl (3R)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carbonyl]dec-9-enoate

tert-butyl (3R)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carbonyl]dec-9-enoate (PubChem CID 148561094) has the molecular formula C46H61N5O9S2 and a molecular weight of 892.15 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carbonyl]dec-9-enoate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carbonyl]dec-9-enoate
• PubChem CID: 148561094
• Molecular Formula: C46H61N5O9S2
• Molecular Weight: 892.15 g/mol
• Exact Mass: 891.39
• IUPAC Name: tert-butyl (3R)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carbonyl]dec-9-enoate
• SMILES: C=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C
• InChI: InChI=1S/C46H61N5O9S2/c1-10-12-13-14-15-16-29(21-39(52)60-45(6,7)8)43(54)51-25-31(22-36(51)41(53)49-46(24-30(46)11-2)44(55)50-62(56,57)32-17-18-32)59-38-23-34(42-48-35(26-61-42)27(3)4)47-40-28(5)37(58-9)20-19-33(38)40/h10-11,19-20,23,26-27,29-32,36H,1-2,12-18,21-22,24-25H2,3-9H3,(H,49,53)(H,50,55)/t29-,30-,31-,36+,46-/m1/s1
• InChIKey: MUZTYJNPAUFJMH-AXPDBNKFSA-N
• XLogP: 7.30
• TPSA: 183.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.15
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carbonyl]dec-9-enoate?

The IUPAC name of tert-butyl (3R)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carbonyl]dec-9-enoate (CID 148561094) is tert-butyl (3R)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carbonyl]dec-9-enoate.

What is the SMILES notation for tert-butyl (3R)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carbonyl]dec-9-enoate?

The canonical SMILES for tert-butyl (3R)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carbonyl]dec-9-enoate is C=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.

What is the InChIKey of tert-butyl (3R)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carbonyl]dec-9-enoate?

The InChIKey is MUZTYJNPAUFJMH-AXPDBNKFSA-N. The full InChI is InChI=1S/C46H61N5O9S2/c1-10-12-13-14-15-16-29(21-39(52)60-45(6,7)8)43(54)51-25-31(22-36(51)41(53)49-46(24-30(46)11-2)44(55)50-62(56,57)32-17-18-32)59-38-23-34(42-48-35(26-61-42)27(3)4)47-40-28(5)37(58-9)20-19-33(38)40/h10-11,19-20,23,26-27,29-32,36H,1-2,12-18,21-22,24-25H2,3-9H3,(H,49,53)(H,50,55)/t29-,30-,31-,36+,46-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carbonyl]dec-9-enoate?

tert-butyl (3R)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carbonyl]dec-9-enoate has a molecular weight of 892.15 g/mol, XLogP of 7.30, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carbonyl]dec-9-enoate is sourced from PubChem (CID 148561094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).