tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]-(benzenesulfonyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate

C44H48N6O10S — CID 68612636

About tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]-(benzenesulfonyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]-(benzenesulfonyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate (PubChem CID 68612636) has the molecular formula C44H48N6O10S and a molecular weight of 852.97 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]-(benzenesulfonyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]-(benzenesulfonyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate
• PubChem CID: 68612636
• Molecular Formula: C44H48N6O10S
• Molecular Weight: 852.97 g/mol
• Exact Mass: 852.32
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]-(benzenesulfonyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate
• SMILES: C=CC(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N(C(=O)[C@@]1(N)C[C@H]1C=C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C44H48N6O10S/c1-7-28-24-44(28,45)41(54)50(61(56,57)31-17-13-10-14-18-31)40(53)36-22-30(26-49(36)39(52)35(25-46-38(51)8-2)48-42(55)60-43(3,4)5)59-37-23-33(27-15-11-9-12-16-27)47-34-21-29(58-6)19-20-32(34)37/h7-21,23,28,30,35-36H,1-2,22,24-26,45H2,3-6H3,(H,46,51)(H,48,55)/t28-,30?,35+,36+,44-/m1/s1
• InChIKey: DNIAFSXCBGLJPI-ZIBPRCBOSA-N
• XLogP: 4.10
• TPSA: 216.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.97
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]-(benzenesulfonyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]-(benzenesulfonyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate (CID 68612636) is tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]-(benzenesulfonyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]-(benzenesulfonyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]-(benzenesulfonyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate is C=CC(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N(C(=O)[C@@]1(N)C[C@H]1C=C)S(=O)(=O)c1ccccc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]-(benzenesulfonyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate?

The InChIKey is DNIAFSXCBGLJPI-ZIBPRCBOSA-N. The full InChI is InChI=1S/C44H48N6O10S/c1-7-28-24-44(28,45)41(54)50(61(56,57)31-17-13-10-14-18-31)40(53)36-22-30(26-49(36)39(52)35(25-46-38(51)8-2)48-42(55)60-43(3,4)5)59-37-23-33(27-15-11-9-12-16-27)47-34-21-29(58-6)19-20-32(34)37/h7-21,23,28,30,35-36H,1-2,22,24-26,45H2,3-6H3,(H,46,51)(H,48,55)/t28-,30?,35+,36+,44-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]-(benzenesulfonyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]-(benzenesulfonyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate has a molecular weight of 852.97 g/mol, XLogP of 4.10, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]-(benzenesulfonyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate is sourced from PubChem (CID 68612636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).