4-[(3R,5S)-5-[[(2S)-1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[2-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline

C52H59N7O8S — CID 90100466

About 4-[(3R,5S)-5-[[(2S)-1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[2-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline

4-[(3R,5S)-5-[[(2S)-1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[2-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline (PubChem CID 90100466) has the molecular formula C52H59N7O8S and a molecular weight of 942.15 g/mol. Its IUPAC name is 4-[(3R,5S)-5-[[(2S)-1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[2-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline.

Molecular Properties

• Compound Name: 4-[(3R,5S)-5-[[(2S)-1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[2-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
• PubChem CID: 90100466
• Molecular Formula: C52H59N7O8S
• Molecular Weight: 942.15 g/mol
• Exact Mass: 941.41
• IUPAC Name: 4-[(3R,5S)-5-[[(2S)-1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[2-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
• SMILES: C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCCC1c1cc(-c2ccccc2)n[nH]1)C(C)(C)C)C(=O)N(C1CC1)S(=O)O
• InChI: InChI=1S/C52H59N7O8S/c1-6-34-30-52(34,50(63)59(68(64)65)35-20-21-35)54-48(61)45-26-37(67-46-29-40(32-15-9-7-10-16-32)53-42-25-36(66-5)22-23-38(42)46)31-58(45)49(62)39(51(2,3)4)27-47(60)57-24-14-13-19-44(57)43-28-41(55-56-43)33-17-11-8-12-18-33/h6-12,15-18,22-23,25,28-29,34-35,37,39,44-45H,1,13-14,19-21,24,26-27,30-31H2,2-5H3,(H,54,61)(H,55,56)(H,64,65)/t34-,37-,39-,44?,45+,52?/m1/s1
• InChIKey: OFRFCUGUPFBMFG-SQEQFOPESA-N
• XLogP: 7.64
• TPSA: 187.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.15
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S)-5-[[(2S)-1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[2-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline?

The IUPAC name of 4-[(3R,5S)-5-[[(2S)-1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[2-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline (CID 90100466) is 4-[(3R,5S)-5-[[(2S)-1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[2-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline.

What is the SMILES notation for 4-[(3R,5S)-5-[[(2S)-1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[2-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline?

The canonical SMILES for 4-[(3R,5S)-5-[[(2S)-1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[2-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline is C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCCC1c1cc(-c2ccccc2)n[nH]1)C(C)(C)C)C(=O)N(C1CC1)S(=O)O.

What is the InChIKey of 4-[(3R,5S)-5-[[(2S)-1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[2-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline?

The InChIKey is OFRFCUGUPFBMFG-SQEQFOPESA-N. The full InChI is InChI=1S/C52H59N7O8S/c1-6-34-30-52(34,50(63)59(68(64)65)35-20-21-35)54-48(61)45-26-37(67-46-29-40(32-15-9-7-10-16-32)53-42-25-36(66-5)22-23-38(42)46)31-58(45)49(62)39(51(2,3)4)27-47(60)57-24-14-13-19-44(57)43-28-41(55-56-43)33-17-11-8-12-18-33/h6-12,15-18,22-23,25,28-29,34-35,37,39,44-45H,1,13-14,19-21,24,26-27,30-31H2,2-5H3,(H,54,61)(H,55,56)(H,64,65)/t34-,37-,39-,44?,45+,52?/m1/s1.

What are the key properties of 4-[(3R,5S)-5-[[(2S)-1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[2-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline?

4-[(3R,5S)-5-[[(2S)-1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[2-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline has a molecular weight of 942.15 g/mol, XLogP of 7.64, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,5S)-5-[[(2S)-1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[2-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline is sourced from PubChem (CID 90100466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).