tert-butyl N-[4-[(2S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-1-prop-2-enoylpiperidin-4-yl]carbamate

C47H52N6O10S — CID 59238096

About tert-butyl N-[4-[(2S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-1-prop-2-enoylpiperidin-4-yl]carbamate

tert-butyl N-[4-[(2S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-1-prop-2-enoylpiperidin-4-yl]carbamate (PubChem CID 59238096) has the molecular formula C47H52N6O10S and a molecular weight of 893.03 g/mol. Its IUPAC name is tert-butyl N-[4-[(2S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-1-prop-2-enoylpiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[(2S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-1-prop-2-enoylpiperidin-4-yl]carbamate
• PubChem CID: 59238096
• Molecular Formula: C47H52N6O10S
• Molecular Weight: 893.03 g/mol
• Exact Mass: 892.35
• IUPAC Name: tert-butyl N-[4-[(2S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-1-prop-2-enoylpiperidin-4-yl]carbamate
• SMILES: C=CC(=O)N1CCC(NC(=O)OC(C)(C)C)(C(=O)N2CC(Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)C[C@H]2C(=O)N[C@]2(C(=O)NS(=O)(=O)c3ccccc3)C[C@H]2C=C)CC1
• InChI: InChI=1S/C47H52N6O10S/c1-7-31-28-47(31,42(56)51-64(59,60)34-17-13-10-14-18-34)49-41(55)38-26-33(62-39-27-36(30-15-11-9-12-16-30)48-37-25-32(61-6)19-20-35(37)39)29-53(38)43(57)46(50-44(58)63-45(3,4)5)21-23-52(24-22-46)40(54)8-2/h7-20,25,27,31,33,38H,1-2,21-24,26,28-29H2,3-6H3,(H,49,55)(H,50,58)(H,51,56)/t31-,33?,38+,47-/m1/s1
• InChIKey: HRPACZBPZWJSTF-LHPUHWENSA-N
• XLogP: 4.90
• TPSA: 202.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.03
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-1-prop-2-enoylpiperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[(2S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-1-prop-2-enoylpiperidin-4-yl]carbamate (CID 59238096) is tert-butyl N-[4-[(2S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-1-prop-2-enoylpiperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[(2S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-1-prop-2-enoylpiperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[(2S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-1-prop-2-enoylpiperidin-4-yl]carbamate is C=CC(=O)N1CCC(NC(=O)OC(C)(C)C)(C(=O)N2CC(Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)C[C@H]2C(=O)N[C@]2(C(=O)NS(=O)(=O)c3ccccc3)C[C@H]2C=C)CC1.

What is the InChIKey of tert-butyl N-[4-[(2S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-1-prop-2-enoylpiperidin-4-yl]carbamate?

The InChIKey is HRPACZBPZWJSTF-LHPUHWENSA-N. The full InChI is InChI=1S/C47H52N6O10S/c1-7-31-28-47(31,42(56)51-64(59,60)34-17-13-10-14-18-34)49-41(55)38-26-33(62-39-27-36(30-15-11-9-12-16-30)48-37-25-32(61-6)19-20-35(37)39)29-53(38)43(57)46(50-44(58)63-45(3,4)5)21-23-52(24-22-46)40(54)8-2/h7-20,25,27,31,33,38H,1-2,21-24,26,28-29H2,3-6H3,(H,49,55)(H,50,58)(H,51,56)/t31-,33?,38+,47-/m1/s1.

What are the key properties of tert-butyl N-[4-[(2S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-1-prop-2-enoylpiperidin-4-yl]carbamate?

tert-butyl N-[4-[(2S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-1-prop-2-enoylpiperidin-4-yl]carbamate has a molecular weight of 893.03 g/mol, XLogP of 4.90, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[(2S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-1-prop-2-enoylpiperidin-4-yl]carbamate is sourced from PubChem (CID 59238096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).