4-[2-[[(2S)-2-[[(4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid

C45H53F4N5O8 — CID 58715259

About 4-[2-[[(2S)-2-[[(4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid

4-[2-[[(2S)-2-[[(4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid (PubChem CID 58715259) has the molecular formula C45H53F4N5O8 and a molecular weight of 867.94 g/mol. Its IUPAC name is 4-[2-[[(2S)-2-[[(4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[2-[[(2S)-2-[[(4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
• PubChem CID: 58715259
• Molecular Formula: C45H53F4N5O8
• Molecular Weight: 867.94 g/mol
• Exact Mass: 867.38
• IUPAC Name: 4-[2-[[(2S)-2-[[(4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
• SMILES: COc1ccc2c(O[C@@H]3CC(C(=O)N[C@@H](CC(F)F)C(=O)NCCc4c(F)cc(C(=O)O)cc4F)N(C[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3)cc(-c3ccccc3)nc2c1
• InChI: InChI=1S/C45H53F4N5O8/c1-44(2,3)38(53-43(59)62-45(4,5)6)24-54-23-28(61-37-21-33(25-11-9-8-10-12-25)51-34-19-27(60-7)13-14-30(34)37)20-36(54)41(56)52-35(22-39(48)49)40(55)50-16-15-29-31(46)17-26(42(57)58)18-32(29)47/h8-14,17-19,21,28,35-36,38-39H,15-16,20,22-24H2,1-7H3,(H,50,55)(H,52,56)(H,53,59)(H,57,58)/t28-,35+,36?,38-/m1/s1
• InChIKey: WBLDCMDAKZYPHQ-GTWZZVKBSA-N
• XLogP: 7.15
• TPSA: 168.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.94
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-2-[[(4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid?

The IUPAC name of 4-[2-[[(2S)-2-[[(4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid (CID 58715259) is 4-[2-[[(2S)-2-[[(4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid.

What is the SMILES notation for 4-[2-[[(2S)-2-[[(4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid?

The canonical SMILES for 4-[2-[[(2S)-2-[[(4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid is COc1ccc2c(O[C@@H]3CC(C(=O)N[C@@H](CC(F)F)C(=O)NCCc4c(F)cc(C(=O)O)cc4F)N(C[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3)cc(-c3ccccc3)nc2c1.

What is the InChIKey of 4-[2-[[(2S)-2-[[(4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid?

The InChIKey is WBLDCMDAKZYPHQ-GTWZZVKBSA-N. The full InChI is InChI=1S/C45H53F4N5O8/c1-44(2,3)38(53-43(59)62-45(4,5)6)24-54-23-28(61-37-21-33(25-11-9-8-10-12-25)51-34-19-27(60-7)13-14-30(34)37)20-36(54)41(56)52-35(22-39(48)49)40(55)50-16-15-29-31(46)17-26(42(57)58)18-32(29)47/h8-14,17-19,21,28,35-36,38-39H,15-16,20,22-24H2,1-7H3,(H,50,55)(H,52,56)(H,53,59)(H,57,58)/t28-,35+,36?,38-/m1/s1.

What are the key properties of 4-[2-[[(2S)-2-[[(4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid?

4-[2-[[(2S)-2-[[(4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid has a molecular weight of 867.94 g/mol, XLogP of 7.15, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2S)-2-[[(4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid is sourced from PubChem (CID 58715259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).