tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-bromo-5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C42H47BrClN5O9S2 — CID 10260271

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-bromo-5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-bromo-5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 10260271) has the molecular formula C42H47BrClN5O9S2 and a molecular weight of 945.35 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-bromo-5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-bromo-5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 10260271
• Molecular Formula: C42H47BrClN5O9S2
• Molecular Weight: 945.35 g/mol
• Exact Mass: 943.17
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-bromo-5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-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(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)c1cc(Br)c(Cl)s1
• InChI: InChI=1S/C42H47BrClN5O9S2/c1-9-24-21-42(24,38(52)48-60(54,55)33-19-28(43)35(44)59-33)47-36(50)31-18-26(22-49(31)37(51)34(40(2,3)4)46-39(53)58-41(5,6)7)57-32-20-29(23-13-11-10-12-14-23)45-30-17-25(56-8)15-16-27(30)32/h9-17,19-20,24,26,31,34H,1,18,21-22H2,2-8H3,(H,46,53)(H,47,50)(H,48,52)/t24-,26-,31+,34-,42-/m1/s1
• InChIKey: KBSUBQUYDJOHKU-FPQYCJIYSA-N
• XLogP: 7.24
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.35
LogP ≤ 5	7.24
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 tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-bromo-5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-bromo-5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 10260271) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-bromo-5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-bromo-5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-bromo-5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-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(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)c1cc(Br)c(Cl)s1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-bromo-5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KBSUBQUYDJOHKU-FPQYCJIYSA-N. The full InChI is InChI=1S/C42H47BrClN5O9S2/c1-9-24-21-42(24,38(52)48-60(54,55)33-19-28(43)35(44)59-33)47-36(50)31-18-26(22-49(31)37(51)34(40(2,3)4)46-39(53)58-41(5,6)7)57-32-20-29(23-13-11-10-12-14-23)45-30-17-25(56-8)15-16-27(30)32/h9-17,19-20,24,26,31,34H,1,18,21-22H2,2-8H3,(H,46,53)(H,47,50)(H,48,52)/t24-,26-,31+,34-,42-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-bromo-5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-bromo-5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 945.35 g/mol, XLogP of 7.24, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-bromo-5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 10260271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).