[(3S)-4-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] prop-2-enoate

C43H51N5O11S — CID 58001605

About [(3S)-4-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] prop-2-enoate

[(3S)-4-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] prop-2-enoate (PubChem CID 58001605) has the molecular formula C43H51N5O11S and a molecular weight of 845.97 g/mol. Its IUPAC name is [(3S)-4-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] prop-2-enoate.

Molecular Properties

• Compound Name: [(3S)-4-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] prop-2-enoate
• PubChem CID: 58001605
• Molecular Formula: C43H51N5O11S
• Molecular Weight: 845.97 g/mol
• Exact Mass: 845.33
• IUPAC Name: [(3S)-4-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] prop-2-enoate
• SMILES: C=CC(=O)OC(C)(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C
• InChI: InChI=1S/C43H51N5O11S/c1-9-26-23-43(26,39(52)47-60(54,55)29-17-18-29)46-37(50)33-21-28(24-48(33)38(51)36(42(6,7)58-35(49)10-2)45-40(53)59-41(3,4)5)57-34-22-31(25-14-12-11-13-15-25)44-32-20-27(56-8)16-19-30(32)34/h9-16,19-20,22,26,28-29,33,36H,1-2,17-18,21,23-24H2,3-8H3,(H,45,53)(H,46,50)(H,47,52)/t26-,28?,33+,36-,43-/m1/s1
• InChIKey: UBJLNQMIRCPZDV-PDEUGMEASA-N
• XLogP: 4.33
• TPSA: 208.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.97
LogP ≤ 5	4.33
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'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] prop-2-enoate?

The IUPAC name of [(3S)-4-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] prop-2-enoate (CID 58001605) is [(3S)-4-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] prop-2-enoate.

What is the SMILES notation for [(3S)-4-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] prop-2-enoate?

The canonical SMILES for [(3S)-4-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] prop-2-enoate is C=CC(=O)OC(C)(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.

What is the InChIKey of [(3S)-4-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] prop-2-enoate?

The InChIKey is UBJLNQMIRCPZDV-PDEUGMEASA-N. The full InChI is InChI=1S/C43H51N5O11S/c1-9-26-23-43(26,39(52)47-60(54,55)29-17-18-29)46-37(50)33-21-28(24-48(33)38(51)36(42(6,7)58-35(49)10-2)45-40(53)59-41(3,4)5)57-34-22-31(25-14-12-11-13-15-25)44-32-20-27(56-8)16-19-30(32)34/h9-16,19-20,22,26,28-29,33,36H,1-2,17-18,21,23-24H2,3-8H3,(H,45,53)(H,46,50)(H,47,52)/t26-,28?,33+,36-,43-/m1/s1.

What are the key properties of [(3S)-4-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] prop-2-enoate?

[(3S)-4-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] prop-2-enoate has a molecular weight of 845.97 g/mol, XLogP of 4.33, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-4-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] prop-2-enoate is sourced from PubChem (CID 58001605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).