[4-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-1-(2-chloroacetyl)piperidin-4-yl]-tert-butylcarbamic acid

C46H51ClN6O10S — CID 87515396

About [4-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-1-(2-chloroacetyl)piperidin-4-yl]-tert-butylcarbamic acid

[4-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-1-(2-chloroacetyl)piperidin-4-yl]-tert-butylcarbamic acid (PubChem CID 87515396) has the molecular formula C46H51ClN6O10S and a molecular weight of 915.47 g/mol. Its IUPAC name is [4-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-1-(2-chloroacetyl)piperidin-4-yl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [4-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-1-(2-chloroacetyl)piperidin-4-yl]-tert-butylcarbamic acid
• PubChem CID: 87515396
• Molecular Formula: C46H51ClN6O10S
• Molecular Weight: 915.47 g/mol
• Exact Mass: 914.31
• IUPAC Name: [4-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-1-(2-chloroacetyl)piperidin-4-yl]-tert-butylcarbamic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C1(N(C(=O)O)C(C)(C)C)CCN(C(=O)CCl)CC1)C(=O)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C46H51ClN6O10S/c1-6-30-26-46(30,41(56)50-64(60,61)33-15-11-8-12-16-33)49-40(55)37-24-32(63-38-25-35(29-13-9-7-10-14-29)48-36-23-31(62-5)17-18-34(36)38)28-52(37)42(57)45(53(43(58)59)44(2,3)4)19-21-51(22-20-45)39(54)27-47/h6-18,23,25,30,32,37H,1,19-22,24,26-28H2,2-5H3,(H,49,55)(H,50,56)(H,58,59)/t30-,32-,37+,46-/m1/s1
• InChIKey: ZKULWIVVINUQHM-JORTYRQSSA-N
• XLogP: 5.20
• TPSA: 204.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.47
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-1-(2-chloroacetyl)piperidin-4-yl]-tert-butylcarbamic acid?

The IUPAC name of [4-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-1-(2-chloroacetyl)piperidin-4-yl]-tert-butylcarbamic acid (CID 87515396) is [4-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-1-(2-chloroacetyl)piperidin-4-yl]-tert-butylcarbamic acid.

What is the SMILES notation for [4-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-1-(2-chloroacetyl)piperidin-4-yl]-tert-butylcarbamic acid?

The canonical SMILES for [4-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-1-(2-chloroacetyl)piperidin-4-yl]-tert-butylcarbamic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C1(N(C(=O)O)C(C)(C)C)CCN(C(=O)CCl)CC1)C(=O)NS(=O)(=O)c1ccccc1.

What is the InChIKey of [4-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-1-(2-chloroacetyl)piperidin-4-yl]-tert-butylcarbamic acid?

The InChIKey is ZKULWIVVINUQHM-JORTYRQSSA-N. The full InChI is InChI=1S/C46H51ClN6O10S/c1-6-30-26-46(30,41(56)50-64(60,61)33-15-11-8-12-16-33)49-40(55)37-24-32(63-38-25-35(29-13-9-7-10-14-29)48-36-23-31(62-5)17-18-34(36)38)28-52(37)42(57)45(53(43(58)59)44(2,3)4)19-21-51(22-20-45)39(54)27-47/h6-18,23,25,30,32,37H,1,19-22,24,26-28H2,2-5H3,(H,49,55)(H,50,56)(H,58,59)/t30-,32-,37+,46-/m1/s1.

What are the key properties of [4-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-1-(2-chloroacetyl)piperidin-4-yl]-tert-butylcarbamic acid?

[4-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-1-(2-chloroacetyl)piperidin-4-yl]-tert-butylcarbamic acid has a molecular weight of 915.47 g/mol, XLogP of 5.20, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-1-(2-chloroacetyl)piperidin-4-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 87515396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).