tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(5-oxo-2H-pyrrol-1-yl)propan-2-yl]carbamate

C42H48N6O10S — CID 58001645

About tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(5-oxo-2H-pyrrol-1-yl)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(5-oxo-2H-pyrrol-1-yl)propan-2-yl]carbamate (PubChem CID 58001645) has the molecular formula C42H48N6O10S and a molecular weight of 828.95 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(5-oxo-2H-pyrrol-1-yl)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(5-oxo-2H-pyrrol-1-yl)propan-2-yl]carbamate
• PubChem CID: 58001645
• Molecular Formula: C42H48N6O10S
• Molecular Weight: 828.95 g/mol
• Exact Mass: 828.32
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(5-oxo-2H-pyrrol-1-yl)propan-2-yl]carbamate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@H](CN1CC=CC1=O)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C42H48N6O10S/c1-6-26-22-42(26,39(52)46-59(54,55)29-15-16-29)45-37(50)34-20-28(23-48(34)38(51)33(24-47-18-10-13-36(47)49)44-40(53)58-41(2,3)4)57-35-21-31(25-11-8-7-9-12-25)43-32-19-27(56-5)14-17-30(32)35/h6-14,17,19,21,26,28-29,33-34H,1,15-16,18,20,22-24H2,2-5H3,(H,44,53)(H,45,50)(H,46,52)/t26-,28?,33+,34+,42-/m1/s1
• InChIKey: WVADBWYMLDIDHJ-MDXCECIVSA-N
• XLogP: 3.22
• TPSA: 202.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.95
LogP ≤ 5	3.22
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)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(5-oxo-2H-pyrrol-1-yl)propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(5-oxo-2H-pyrrol-1-yl)propan-2-yl]carbamate (CID 58001645) is tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(5-oxo-2H-pyrrol-1-yl)propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(5-oxo-2H-pyrrol-1-yl)propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(5-oxo-2H-pyrrol-1-yl)propan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@H](CN1CC=CC1=O)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(5-oxo-2H-pyrrol-1-yl)propan-2-yl]carbamate?

The InChIKey is WVADBWYMLDIDHJ-MDXCECIVSA-N. The full InChI is InChI=1S/C42H48N6O10S/c1-6-26-22-42(26,39(52)46-59(54,55)29-15-16-29)45-37(50)34-20-28(23-48(34)38(51)33(24-47-18-10-13-36(47)49)44-40(53)58-41(2,3)4)57-35-21-31(25-11-8-7-9-12-25)43-32-19-27(56-5)14-17-30(32)35/h6-14,17,19,21,26,28-29,33-34H,1,15-16,18,20,22-24H2,2-5H3,(H,44,53)(H,45,50)(H,46,52)/t26-,28?,33+,34+,42-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(5-oxo-2H-pyrrol-1-yl)propan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(5-oxo-2H-pyrrol-1-yl)propan-2-yl]carbamate has a molecular weight of 828.95 g/mol, XLogP of 3.22, 14 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)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(5-oxo-2H-pyrrol-1-yl)propan-2-yl]carbamate is sourced from PubChem (CID 58001645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).