4-[(3R,5S)-5-[[(1R)-1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methyl-2-phenylquinoline

C45H53F3N5O8S- — CID 90100331

About 4-[(3R,5S)-5-[[(1R)-1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methyl-2-phenylquinoline

4-[(3R,5S)-5-[[(1R)-1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methyl-2-phenylquinoline (PubChem CID 90100331) has the molecular formula C45H53F3N5O8S- and a molecular weight of 881.01 g/mol. Its IUPAC name is 4-[(3R,5S)-5-[[(1R)-1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methyl-2-phenylquinoline.

Molecular Properties

• Compound Name: 4-[(3R,5S)-5-[[(1R)-1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methyl-2-phenylquinoline
• PubChem CID: 90100331
• Molecular Formula: C45H53F3N5O8S-
• Molecular Weight: 881.01 g/mol
• Exact Mass: 880.36
• IUPAC Name: 4-[(3R,5S)-5-[[(1R)-1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methyl-2-phenylquinoline
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCC(C(F)(F)F)CC1)C(C)(C)C)C(=O)N(C1CC1)S(=O)[O-]
• InChI: InChI=1S/C45H54F3N5O8S/c1-7-28-24-44(28,42(57)53(62(58)59)30-13-14-30)50-40(55)35-21-31(61-37-23-34(27-11-9-8-10-12-27)49-39-26(2)36(60-6)16-15-32(37)39)25-52(35)41(56)33(43(3,4)5)22-38(54)51-19-17-29(18-20-51)45(46,47)48/h7-12,15-16,23,28-31,33,35H,1,13-14,17-22,24-25H2,2-6H3,(H,50,55)(H,58,59)/p-1/t28?,31-,33-,35+,44-/m1/s1
• InChIKey: YEOXMFBSHKUDEF-CYQRJOGDSA-M
• XLogP: 6.27
• TPSA: 161.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.01
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
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-[[(1R)-1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methyl-2-phenylquinoline?

The IUPAC name of 4-[(3R,5S)-5-[[(1R)-1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methyl-2-phenylquinoline (CID 90100331) is 4-[(3R,5S)-5-[[(1R)-1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methyl-2-phenylquinoline.

What is the SMILES notation for 4-[(3R,5S)-5-[[(1R)-1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methyl-2-phenylquinoline?

The canonical SMILES for 4-[(3R,5S)-5-[[(1R)-1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methyl-2-phenylquinoline is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCC(C(F)(F)F)CC1)C(C)(C)C)C(=O)N(C1CC1)S(=O)[O-].

What is the InChIKey of 4-[(3R,5S)-5-[[(1R)-1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methyl-2-phenylquinoline?

The InChIKey is YEOXMFBSHKUDEF-CYQRJOGDSA-M. The full InChI is InChI=1S/C45H54F3N5O8S/c1-7-28-24-44(28,42(57)53(62(58)59)30-13-14-30)50-40(55)35-21-31(61-37-23-34(27-11-9-8-10-12-27)49-39-26(2)36(60-6)16-15-32(37)39)25-52(35)41(56)33(43(3,4)5)22-38(54)51-19-17-29(18-20-51)45(46,47)48/h7-12,15-16,23,28-31,33,35H,1,13-14,17-22,24-25H2,2-6H3,(H,50,55)(H,58,59)/p-1/t28?,31-,33-,35+,44-/m1/s1.

What are the key properties of 4-[(3R,5S)-5-[[(1R)-1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methyl-2-phenylquinoline?

4-[(3R,5S)-5-[[(1R)-1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methyl-2-phenylquinoline has a molecular weight of 881.01 g/mol, XLogP of 6.27, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,5S)-5-[[(1R)-1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methyl-2-phenylquinoline is sourced from PubChem (CID 90100331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).