tert-butyl N-[(2R)-1-[(2R,4S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-4-[methyl(prop-2-enoyl)amino]-1-oxobutan-2-yl]carbamate

C46H52N6O10S — CID 143826653

About tert-butyl N-[(2R)-1-[(2R,4S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-4-[methyl(prop-2-enoyl)amino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(2R,4S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-4-[methyl(prop-2-enoyl)amino]-1-oxobutan-2-yl]carbamate (PubChem CID 143826653) has the molecular formula C46H52N6O10S and a molecular weight of 881.02 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(2R,4S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-4-[methyl(prop-2-enoyl)amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[(2R,4S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-4-[methyl(prop-2-enoyl)amino]-1-oxobutan-2-yl]carbamate
• PubChem CID: 143826653
• Molecular Formula: C46H52N6O10S
• Molecular Weight: 881.02 g/mol
• Exact Mass: 880.35
• IUPAC Name: tert-butyl N-[(2R)-1-[(2R,4S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-4-[methyl(prop-2-enoyl)amino]-1-oxobutan-2-yl]carbamate
• SMILES: C=CC(=O)N(C)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)c2ccccc2)C[C@H]1C=C
• InChI: InChI=1S/C46H52N6O10S/c1-8-30-27-46(30,43(56)50-63(58,59)33-18-14-11-15-19-33)49-41(54)38-25-32(28-52(38)42(55)35(22-23-51(6)40(53)9-2)48-44(57)62-45(3,4)5)61-39-26-36(29-16-12-10-13-17-29)47-37-24-31(60-7)20-21-34(37)39/h8-21,24,26,30,32,35,38H,1-2,22-23,25,27-28H2,3-7H3,(H,48,57)(H,49,54)(H,50,56)/t30-,32+,35-,38-,46-/m1/s1
• InChIKey: RIXHMICHAQOFRG-URFHJOIOSA-N
• XLogP: 4.75
• TPSA: 202.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.02
LogP ≤ 5	4.75
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-[(2R)-1-[(2R,4S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-4-[methyl(prop-2-enoyl)amino]-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[(2R,4S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-4-[methyl(prop-2-enoyl)amino]-1-oxobutan-2-yl]carbamate (CID 143826653) is tert-butyl N-[(2R)-1-[(2R,4S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-4-[methyl(prop-2-enoyl)amino]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[(2R,4S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-4-[methyl(prop-2-enoyl)amino]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[(2R,4S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-4-[methyl(prop-2-enoyl)amino]-1-oxobutan-2-yl]carbamate is C=CC(=O)N(C)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)c2ccccc2)C[C@H]1C=C.

What is the InChIKey of tert-butyl N-[(2R)-1-[(2R,4S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-4-[methyl(prop-2-enoyl)amino]-1-oxobutan-2-yl]carbamate?

The InChIKey is RIXHMICHAQOFRG-URFHJOIOSA-N. The full InChI is InChI=1S/C46H52N6O10S/c1-8-30-27-46(30,43(56)50-63(58,59)33-18-14-11-15-19-33)49-41(54)38-25-32(28-52(38)42(55)35(22-23-51(6)40(53)9-2)48-44(57)62-45(3,4)5)61-39-26-36(29-16-12-10-13-17-29)47-37-24-31(60-7)20-21-34(37)39/h8-21,24,26,30,32,35,38H,1-2,22-23,25,27-28H2,3-7H3,(H,48,57)(H,49,54)(H,50,56)/t30-,32+,35-,38-,46-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[(2R,4S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-4-[methyl(prop-2-enoyl)amino]-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[(2R,4S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-4-[methyl(prop-2-enoyl)amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 881.02 g/mol, XLogP of 4.75, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[(2R,4S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-4-[methyl(prop-2-enoyl)amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 143826653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).