cyclopentyl N-[(2S)-1-[(2R,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-methylpiperazin-1-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C39H55N7O9S — CID 11542372

About cyclopentyl N-[(2S)-1-[(2R,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-methylpiperazin-1-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

cyclopentyl N-[(2S)-1-[(2R,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-methylpiperazin-1-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 11542372) has the molecular formula C39H55N7O9S and a molecular weight of 797.98 g/mol. Its IUPAC name is cyclopentyl N-[(2S)-1-[(2R,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-methylpiperazin-1-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(2S)-1-[(2R,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-methylpiperazin-1-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 11542372
• Molecular Formula: C39H55N7O9S
• Molecular Weight: 797.98 g/mol
• Exact Mass: 797.38
• IUPAC Name: cyclopentyl N-[(2S)-1-[(2R,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-methylpiperazin-1-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-8-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](Oc2ccnc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)N1CCN(C)CC1
• InChI: InChI=1S/C39H55N7O9S/c1-8-25-22-39(25,36(49)43-56(51,52)45-19-17-44(6)18-20-45)42-34(47)29-21-27(54-31-15-16-40-32-24(2)30(53-7)14-13-28(31)32)23-46(29)35(48)33(38(3,4)5)41-37(50)55-26-11-9-10-12-26/h8,13-16,25-27,29,33H,1,9-12,17-23H2,2-7H3,(H,41,50)(H,42,47)(H,43,49)/t25-,27-,29-,33-,39-/m1/s1
• InChIKey: ZUKJHHQNGHURCE-SPMIWQAKSA-N
• XLogP: 2.65
• TPSA: 188.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.98
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[(2R,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-methylpiperazin-1-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of cyclopentyl N-[(2S)-1-[(2R,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-methylpiperazin-1-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 11542372) is cyclopentyl N-[(2S)-1-[(2R,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-methylpiperazin-1-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(2S)-1-[(2R,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-methylpiperazin-1-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(2S)-1-[(2R,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-methylpiperazin-1-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-8-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](Oc2ccnc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)N1CCN(C)CC1.

What is the InChIKey of cyclopentyl N-[(2S)-1-[(2R,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-methylpiperazin-1-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZUKJHHQNGHURCE-SPMIWQAKSA-N. The full InChI is InChI=1S/C39H55N7O9S/c1-8-25-22-39(25,36(49)43-56(51,52)45-19-17-44(6)18-20-45)42-34(47)29-21-27(54-31-15-16-40-32-24(2)30(53-7)14-13-28(31)32)23-46(29)35(48)33(38(3,4)5)41-37(50)55-26-11-9-10-12-26/h8,13-16,25-27,29,33H,1,9-12,17-23H2,2-7H3,(H,41,50)(H,42,47)(H,43,49)/t25-,27-,29-,33-,39-/m1/s1.

What are the key properties of cyclopentyl N-[(2S)-1-[(2R,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-methylpiperazin-1-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

cyclopentyl N-[(2S)-1-[(2R,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-methylpiperazin-1-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 797.98 g/mol, XLogP of 2.65, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(2S)-1-[(2R,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-methylpiperazin-1-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11542372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).