(2S,4R)-5-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid

C42H40FN5O9 — CID 66669853

IUPAC(2S,4R)-5-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C[C@H](C)C[C@H](NC(=O)OCc5ccccc5)C(=O)O)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
InChIInChI=1S/C42H40FN5O9/c1-25(19-33(41(51)52)46-42(53)56-24-27-11-7-5-8-12-27)23-47-26(2)38(40(50)48(47)29-13-9-6-10-14-29)39(49)45-28-15-16-35(31(43)20-28)57-34-17-18-44-32-22-37(55-4)36(54-3)21-30(32)34/h5-18,20-22,25,33H,19,23-24H2,1-4H3,(H,45,49)(H,46,53)(H,51,52)/t25-,33+/m1/s1
InChIKeyRSGVJDINBKHORP-HPMVVLTCSA-N
MW777.81 g/mol
LogP7.10
Rot. Bonds15

About (2S,4R)-5-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid

(2S,4R)-5-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 66669853) has the molecular formula C42H40FN5O9 and a molecular weight of 777.81 g/mol. Its IUPAC name is (2S,4R)-5-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,4R)-5-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID66669853
Molecular FormulaC42H40FN5O9
Molecular Weight777.81 g/mol
Exact Mass777.28
IUPAC Name(2S,4R)-5-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C[C@H](C)C[C@H](NC(=O)OCc5ccccc5)C(=O)O)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
InChIInChI=1S/C42H40FN5O9/c1-25(19-33(41(51)52)46-42(53)56-24-27-11-7-5-8-12-27)23-47-26(2)38(40(50)48(47)29-13-9-6-10-14-29)39(49)45-28-15-16-35(31(43)20-28)57-34-17-18-44-32-22-37(55-4)36(54-3)21-30(32)34/h5-18,20-22,25,33H,19,23-24H2,1-4H3,(H,45,49)(H,46,53)(H,51,52)/t25-,33+/m1/s1
InChIKeyRSGVJDINBKHORP-HPMVVLTCSA-N
XLogP7.10
TPSA172.24 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.81
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

[(2R)-1-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-aminopropanoate;hydrochloride
CID 66669771
[(2R)-1-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-3-methyl-5-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate
CID 46938231
[(2R)-1-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-3-methyl-5-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate;dihydrochloride
CID 46938230
[(4S)-2-amino-5-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methylpentanoyl] benzoate
CID 87555556
2-[2-[(4S)-2-amino-5-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methylpentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87556792
[(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-methylpropanoate
CID 59491042
N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-(2-hydroxybutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 58268684
[(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-amino-3-methylbutanoate;hydrochloride
CID 66669886
(2S,3S)-2-amino-4-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;sulfuric acid
CID 68740265
1-ethyl-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 58268648
N-[4-(6-bromo-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 70681644
(Z)-but-2-enedioic acid;[(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-aminoacetate
CID 68741758

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (2S,4R)-5-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 66669853) is (2S,4R)-5-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2S,4R)-5-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2S,4R)-5-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid is COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C[C@H](C)C[C@H](NC(=O)OCc5ccccc5)C(=O)O)n(-c5ccccc5)c4=O)cc3F)c2cc1OC.
What is the InChIKey of (2S,4R)-5-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is RSGVJDINBKHORP-HPMVVLTCSA-N. The full InChI is InChI=1S/C42H40FN5O9/c1-25(19-33(41(51)52)46-42(53)56-24-27-11-7-5-8-12-27)23-47-26(2)38(40(50)48(47)29-13-9-6-10-14-29)39(49)45-28-15-16-35(31(43)20-28)57-34-17-18-44-32-22-37(55-4)36(54-3)21-30(32)34/h5-18,20-22,25,33H,19,23-24H2,1-4H3,(H,45,49)(H,46,53)(H,51,52)/t25-,33+/m1/s1.
What are the key properties of (2S,4R)-5-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
(2S,4R)-5-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 777.81 g/mol, XLogP of 7.10, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-5-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 66669853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).