4-[2-[[4,4-difluoro-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]benzoic acid

C44H51F2N5O9 — CID 508175

IUPAC4-[2-[[4,4-difluoro-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]benzoic acid
SMILESCOc1ccc2c(O[C@@H]3C[C@@H](C(=O)NC(CC(F)F)C(=O)NCCc4ccc(C(=O)O)cc4)N(C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C44H51F2N5O9/c1-25(2)24-59-44(57)50-39(26(3)4)42(54)51-23-31(60-37-21-33(28-9-7-6-8-10-28)48-34-19-30(58-5)15-16-32(34)37)20-36(51)41(53)49-35(22-38(45)46)40(52)47-18-17-27-11-13-29(14-12-27)43(55)56/h6-16,19,21,25-26,31,35-36,38-39H,17-18,20,22-24H2,1-5H3,(H,47,52)(H,49,53)(H,50,57)(H,55,56)/t31-,35?,36+,39+/m1/s1
InChIKeyRJXGGMVKFQHMCK-ZPUWJPBVSA-N
MW831.91 g/mol
LogP5.86
Rot. Bonds18

About 4-[2-[[4,4-difluoro-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]benzoic acid

4-[2-[[4,4-difluoro-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]benzoic acid (PubChem CID 508175) has the molecular formula C44H51F2N5O9 and a molecular weight of 831.91 g/mol. Its IUPAC name is 4-[2-[[4,4-difluoro-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[4,4-difluoro-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]benzoic acid
PubChem CID508175
Molecular FormulaC44H51F2N5O9
Molecular Weight831.91 g/mol
Exact Mass831.37
IUPAC Name4-[2-[[4,4-difluoro-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]benzoic acid
SMILESCOc1ccc2c(O[C@@H]3C[C@@H](C(=O)NC(CC(F)F)C(=O)NCCc4ccc(C(=O)O)cc4)N(C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C44H51F2N5O9/c1-25(2)24-59-44(57)50-39(26(3)4)42(54)51-23-31(60-37-21-33(28-9-7-6-8-10-28)48-34-19-30(58-5)15-16-32(34)37)20-36(51)41(53)49-35(22-38(45)46)40(52)47-18-17-27-11-13-29(14-12-27)43(55)56/h6-16,19,21,25-26,31,35-36,38-39H,17-18,20,22-24H2,1-5H3,(H,47,52)(H,49,53)(H,50,57)(H,55,56)/t31-,35?,36+,39+/m1/s1
InChIKeyRJXGGMVKFQHMCK-ZPUWJPBVSA-N
XLogP5.86
TPSA185.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.91
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[2-[[4,4-difluoro-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4,4-difluoro-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[4,4-difluoro-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]benzoic acid (CID 508175) is 4-[2-[[4,4-difluoro-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[4,4-difluoro-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[4,4-difluoro-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]benzoic acid is COc1ccc2c(O[C@@H]3C[C@@H](C(=O)NC(CC(F)F)C(=O)NCCc4ccc(C(=O)O)cc4)N(C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C3)cc(-c3ccccc3)nc2c1.
What is the InChIKey of 4-[2-[[4,4-difluoro-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]benzoic acid?
The InChIKey is RJXGGMVKFQHMCK-ZPUWJPBVSA-N. The full InChI is InChI=1S/C44H51F2N5O9/c1-25(2)24-59-44(57)50-39(26(3)4)42(54)51-23-31(60-37-21-33(28-9-7-6-8-10-28)48-34-19-30(58-5)15-16-32(34)37)20-36(51)41(53)49-35(22-38(45)46)40(52)47-18-17-27-11-13-29(14-12-27)43(55)56/h6-16,19,21,25-26,31,35-36,38-39H,17-18,20,22-24H2,1-5H3,(H,47,52)(H,49,53)(H,50,57)(H,55,56)/t31-,35?,36+,39+/m1/s1.
What are the key properties of 4-[2-[[4,4-difluoro-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]benzoic acid?
4-[2-[[4,4-difluoro-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]benzoic acid has a molecular weight of 831.91 g/mol, XLogP of 5.86, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4,4-difluoro-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 508175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).