[1-[(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]oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl] N-tert-butylcarbamate

C45H60N6O9S2 — CID 67992140

About [1-[(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]oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl] N-tert-butylcarbamate

[1-[(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]oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl] N-tert-butylcarbamate (PubChem CID 67992140) has the molecular formula C45H60N6O9S2 and a molecular weight of 893.14 g/mol. Its IUPAC name is [1-[(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]oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [1-[(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]oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl] N-tert-butylcarbamate
• PubChem CID: 67992140
• Molecular Formula: C45H60N6O9S2
• Molecular Weight: 893.14 g/mol
• Exact Mass: 892.39
• IUPAC Name: [1-[(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]oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl] N-tert-butylcarbamate
• SMILES: C=CCCCCCC(OC(=O)NC(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/C45H60N6O9S2/c1-10-12-13-14-15-16-36(60-43(55)49-44(6,7)8)41(53)51-24-29(21-34(51)39(52)48-45(23-28(45)11-2)42(54)50-62(56,57)30-17-18-30)59-37-22-32(40-47-33(25-61-40)26(3)4)46-38-27(5)35(58-9)20-19-31(37)38/h10-11,19-20,22,25-26,28-30,34,36H,1-2,12-18,21,23-24H2,3-9H3,(H,48,52)(H,49,55)(H,50,54)/t28-,29-,34+,36?,45-/m1/s1
• InChIKey: AQEBLTWRRBDYJB-GTKCQMPFSA-N
• XLogP: 6.85
• TPSA: 195.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.14
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
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 [1-[(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]oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl] N-tert-butylcarbamate?

The IUPAC name of [1-[(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]oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl] N-tert-butylcarbamate (CID 67992140) is [1-[(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]oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl] N-tert-butylcarbamate.

What is the SMILES notation for [1-[(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]oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl] N-tert-butylcarbamate?

The canonical SMILES for [1-[(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]oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl] N-tert-butylcarbamate is C=CCCCCCC(OC(=O)NC(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 [1-[(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]oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl] N-tert-butylcarbamate?

The InChIKey is AQEBLTWRRBDYJB-GTKCQMPFSA-N. The full InChI is InChI=1S/C45H60N6O9S2/c1-10-12-13-14-15-16-36(60-43(55)49-44(6,7)8)41(53)51-24-29(21-34(51)39(52)48-45(23-28(45)11-2)42(54)50-62(56,57)30-17-18-30)59-37-22-32(40-47-33(25-61-40)26(3)4)46-38-27(5)35(58-9)20-19-31(37)38/h10-11,19-20,22,25-26,28-30,34,36H,1-2,12-18,21,23-24H2,3-9H3,(H,48,52)(H,49,55)(H,50,54)/t28-,29-,34+,36?,45-/m1/s1.

What are the key properties of [1-[(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]oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl] N-tert-butylcarbamate?

[1-[(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]oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl] N-tert-butylcarbamate has a molecular weight of 893.14 g/mol, XLogP of 6.85, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(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]oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 67992140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).