tert-butyl-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1,5-dioxo-5-(2-oxoazetidin-1-yl)pentan-2-yl]carbamic acid

C43H50N6O11S — CID 66985396

About tert-butyl-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1,5-dioxo-5-(2-oxoazetidin-1-yl)pentan-2-yl]carbamic acid

tert-butyl-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1,5-dioxo-5-(2-oxoazetidin-1-yl)pentan-2-yl]carbamic acid (PubChem CID 66985396) has the molecular formula C43H50N6O11S and a molecular weight of 858.97 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1,5-dioxo-5-(2-oxoazetidin-1-yl)pentan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1,5-dioxo-5-(2-oxoazetidin-1-yl)pentan-2-yl]carbamic acid
• PubChem CID: 66985396
• Molecular Formula: C43H50N6O11S
• Molecular Weight: 858.97 g/mol
• Exact Mass: 858.33
• IUPAC Name: tert-butyl-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1,5-dioxo-5-(2-oxoazetidin-1-yl)pentan-2-yl]carbamic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@H](CCC(=O)N1CCC1=O)N(C(=O)O)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C43H50N6O11S/c1-6-26-23-43(26,40(54)46-61(57,58)29-13-14-29)45-38(52)34-21-28(60-35-22-31(25-10-8-7-9-11-25)44-32-20-27(59-5)12-15-30(32)35)24-48(34)39(53)33(49(41(55)56)42(2,3)4)16-17-36(50)47-19-18-37(47)51/h6-12,15,20,22,26,28-29,33-34H,1,13-14,16-19,21,23-24H2,2-5H3,(H,45,52)(H,46,54)(H,55,56)/t26-,28?,33+,34+,43-/m1/s1
• InChIKey: FRKZFYTWZUHXKQ-PWZNRRLXSA-N
• XLogP: 3.61
• TPSA: 221.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.97
LogP ≤ 5	3.61
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-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1,5-dioxo-5-(2-oxoazetidin-1-yl)pentan-2-yl]carbamic acid?

The IUPAC name of tert-butyl-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1,5-dioxo-5-(2-oxoazetidin-1-yl)pentan-2-yl]carbamic acid (CID 66985396) is tert-butyl-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1,5-dioxo-5-(2-oxoazetidin-1-yl)pentan-2-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1,5-dioxo-5-(2-oxoazetidin-1-yl)pentan-2-yl]carbamic acid?

The canonical SMILES for tert-butyl-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1,5-dioxo-5-(2-oxoazetidin-1-yl)pentan-2-yl]carbamic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@H](CCC(=O)N1CCC1=O)N(C(=O)O)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1,5-dioxo-5-(2-oxoazetidin-1-yl)pentan-2-yl]carbamic acid?

The InChIKey is FRKZFYTWZUHXKQ-PWZNRRLXSA-N. The full InChI is InChI=1S/C43H50N6O11S/c1-6-26-23-43(26,40(54)46-61(57,58)29-13-14-29)45-38(52)34-21-28(60-35-22-31(25-10-8-7-9-11-25)44-32-20-27(59-5)12-15-30(32)35)24-48(34)39(53)33(49(41(55)56)42(2,3)4)16-17-36(50)47-19-18-37(47)51/h6-12,15,20,22,26,28-29,33-34H,1,13-14,16-19,21,23-24H2,2-5H3,(H,45,52)(H,46,54)(H,55,56)/t26-,28?,33+,34+,43-/m1/s1.

What are the key properties of tert-butyl-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1,5-dioxo-5-(2-oxoazetidin-1-yl)pentan-2-yl]carbamic acid?

tert-butyl-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1,5-dioxo-5-(2-oxoazetidin-1-yl)pentan-2-yl]carbamic acid has a molecular weight of 858.97 g/mol, XLogP of 3.61, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1,5-dioxo-5-(2-oxoazetidin-1-yl)pentan-2-yl]carbamic acid is sourced from PubChem (CID 66985396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).