tert-butyl N-[1-[4-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]sulfamoyl]phenyl]-4-[(2-chloroacetyl)-methylamino]-1-oxobutan-2-yl]carbamate

C45H51ClN6O10S — CID 87515039

About tert-butyl N-[1-[4-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]sulfamoyl]phenyl]-4-[(2-chloroacetyl)-methylamino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[4-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]sulfamoyl]phenyl]-4-[(2-chloroacetyl)-methylamino]-1-oxobutan-2-yl]carbamate (PubChem CID 87515039) has the molecular formula C45H51ClN6O10S and a molecular weight of 903.45 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]sulfamoyl]phenyl]-4-[(2-chloroacetyl)-methylamino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]sulfamoyl]phenyl]-4-[(2-chloroacetyl)-methylamino]-1-oxobutan-2-yl]carbamate
• PubChem CID: 87515039
• Molecular Formula: C45H51ClN6O10S
• Molecular Weight: 903.45 g/mol
• Exact Mass: 902.31
• IUPAC Name: tert-butyl N-[1-[4-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]sulfamoyl]phenyl]-4-[(2-chloroacetyl)-methylamino]-1-oxobutan-2-yl]carbamate
• SMILES: C=C[C@@H]1C[C@]1(N)C(=O)N(C(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1)S(=O)(=O)c1ccc(C(=O)C(CCN(C)C(=O)CCl)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C45H51ClN6O10S/c1-7-29-24-45(29,47)42(56)52(63(58,59)32-16-13-28(14-17-32)40(54)34(19-20-51(5)39(53)25-46)50-43(57)62-44(2,3)4)41(55)37-22-31(26-48-37)61-38-23-35(27-11-9-8-10-12-27)49-36-21-30(60-6)15-18-33(36)38/h7-18,21,23,29,31,34,37,48H,1,19-20,22,24-26,47H2,2-6H3,(H,50,57)/t29-,31-,34?,37+,45-/m1/s1
• InChIKey: DVFXEDDTJZDMIT-DSCGDHEESA-N
• XLogP: 4.83
• TPSA: 216.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.45
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]sulfamoyl]phenyl]-4-[(2-chloroacetyl)-methylamino]-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]sulfamoyl]phenyl]-4-[(2-chloroacetyl)-methylamino]-1-oxobutan-2-yl]carbamate (CID 87515039) is tert-butyl N-[1-[4-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]sulfamoyl]phenyl]-4-[(2-chloroacetyl)-methylamino]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]sulfamoyl]phenyl]-4-[(2-chloroacetyl)-methylamino]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]sulfamoyl]phenyl]-4-[(2-chloroacetyl)-methylamino]-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(N)C(=O)N(C(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1)S(=O)(=O)c1ccc(C(=O)C(CCN(C)C(=O)CCl)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[1-[4-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]sulfamoyl]phenyl]-4-[(2-chloroacetyl)-methylamino]-1-oxobutan-2-yl]carbamate?

The InChIKey is DVFXEDDTJZDMIT-DSCGDHEESA-N. The full InChI is InChI=1S/C45H51ClN6O10S/c1-7-29-24-45(29,47)42(56)52(63(58,59)32-16-13-28(14-17-32)40(54)34(19-20-51(5)39(53)25-46)50-43(57)62-44(2,3)4)41(55)37-22-31(26-48-37)61-38-23-35(27-11-9-8-10-12-27)49-36-21-30(60-6)15-18-33(36)38/h7-18,21,23,29,31,34,37,48H,1,19-20,22,24-26,47H2,2-6H3,(H,50,57)/t29-,31-,34?,37+,45-/m1/s1.

What are the key properties of tert-butyl N-[1-[4-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]sulfamoyl]phenyl]-4-[(2-chloroacetyl)-methylamino]-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[4-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]sulfamoyl]phenyl]-4-[(2-chloroacetyl)-methylamino]-1-oxobutan-2-yl]carbamate has a molecular weight of 903.45 g/mol, XLogP of 4.83, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]sulfamoyl]phenyl]-4-[(2-chloroacetyl)-methylamino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 87515039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).