cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C42H54N6O7S — CID 59105051

About cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 59105051) has the molecular formula C42H54N6O7S and a molecular weight of 787.00 g/mol. Its IUPAC name is cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59105051
• Molecular Formula: C42H54N6O7S
• Molecular Weight: 787.00 g/mol
• Exact Mass: 786.38
• IUPAC Name: cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)(C)C)n3)nc3cc(C)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(C)=O
• InChI: InChI=1S/C42H54N6O7S/c1-10-25-20-42(25,24(3)49)47-35(50)32-18-27(21-48(32)36(51)34(40(4,5)6)45-39(53)55-26-13-11-12-14-26)54-33-19-30(43-29-17-23(2)15-16-28(29)33)31-22-56-38(44-31)46-37(52)41(7,8)9/h10,15-17,19,22,25-27,32,34H,1,11-14,18,20-21H2,2-9H3,(H,45,53)(H,47,50)(H,44,46,52)/t25-,27-,32+,34-,42+/m1/s1
• InChIKey: MJUCAYOZVBYUJW-LGSMSZJASA-N
• XLogP: 6.73
• TPSA: 168.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.00
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 59105051) is cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)(C)C)n3)nc3cc(C)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(C)=O.

What is the InChIKey of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MJUCAYOZVBYUJW-LGSMSZJASA-N. The full InChI is InChI=1S/C42H54N6O7S/c1-10-25-20-42(25,24(3)49)47-35(50)32-18-27(21-48(32)36(51)34(40(4,5)6)45-39(53)55-26-13-11-12-14-26)54-33-19-30(43-29-17-23(2)15-16-28(29)33)31-22-56-38(44-31)46-37(52)41(7,8)9/h10,15-17,19,22,25-27,32,34H,1,11-14,18,20-21H2,2-9H3,(H,45,53)(H,47,50)(H,44,46,52)/t25-,27-,32+,34-,42+/m1/s1.

What are the key properties of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 787.00 g/mol, XLogP of 6.73, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59105051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).