1-[5-fluoro-2-[(3S,5S)-1-[(3R,4R)-3-hydroxy-4-(4-hydroxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid

C33H38FN5O6 — CID 118551083

IUPAC1-[5-fluoro-2-[(3S,5S)-1-[(3R,4R)-3-hydroxy-4-(4-hydroxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid
SMILESCc1nccc(N2C[C@@H](c3ccc(O)cc3)[C@](O)(C(=O)N3C[C@H](c4ccc(F)cc4N4CCC(C(=O)O)CC4)C[C@H]3CO)C2)n1
InChIInChI=1S/C33H38FN5O6/c1-20-35-11-8-30(36-20)38-17-28(21-2-5-26(41)6-3-21)33(45,19-38)32(44)39-16-23(14-25(39)18-40)27-7-4-24(34)15-29(27)37-12-9-22(10-13-37)31(42)43/h2-8,11,15,22-23,25,28,40-41,45H,9-10,12-14,16-19H2,1H3,(H,42,43)/t23-,25+,28+,33+/m1/s1
InChIKeyVVGMZPKDHDVNAR-AEBOFUOXSA-N
MW619.69 g/mol
LogP2.64
Rot. Bonds7

About 1-[5-fluoro-2-[(3S,5S)-1-[(3R,4R)-3-hydroxy-4-(4-hydroxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid

1-[5-fluoro-2-[(3S,5S)-1-[(3R,4R)-3-hydroxy-4-(4-hydroxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid (PubChem CID 118551083) has the molecular formula C33H38FN5O6 and a molecular weight of 619.69 g/mol. Its IUPAC name is 1-[5-fluoro-2-[(3S,5S)-1-[(3R,4R)-3-hydroxy-4-(4-hydroxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-fluoro-2-[(3S,5S)-1-[(3R,4R)-3-hydroxy-4-(4-hydroxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid
PubChem CID118551083
Molecular FormulaC33H38FN5O6
Molecular Weight619.69 g/mol
Exact Mass619.28
IUPAC Name1-[5-fluoro-2-[(3S,5S)-1-[(3R,4R)-3-hydroxy-4-(4-hydroxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid
SMILESCc1nccc(N2C[C@@H](c3ccc(O)cc3)[C@](O)(C(=O)N3C[C@H](c4ccc(F)cc4N4CCC(C(=O)O)CC4)C[C@H]3CO)C2)n1
InChIInChI=1S/C33H38FN5O6/c1-20-35-11-8-30(36-20)38-17-28(21-2-5-26(41)6-3-21)33(45,19-38)32(44)39-16-23(14-25(39)18-40)27-7-4-24(34)15-29(27)37-12-9-22(10-13-37)31(42)43/h2-8,11,15,22-23,25,28,40-41,45H,9-10,12-14,16-19H2,1H3,(H,42,43)/t23-,25+,28+,33+/m1/s1
InChIKeyVVGMZPKDHDVNAR-AEBOFUOXSA-N
XLogP2.64
TPSA150.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.69
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[5-fluoro-2-[(3S,5S)-1-[(3R,4R)-3-hydroxy-4-(4-hydroxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[(3S,5S)-1-[(3R,4R)-3-hydroxy-4-(4-hydroxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-fluoro-2-[(3S,5S)-1-[(3R,4R)-3-hydroxy-4-(4-hydroxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid (CID 118551083) is 1-[5-fluoro-2-[(3S,5S)-1-[(3R,4R)-3-hydroxy-4-(4-hydroxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-fluoro-2-[(3S,5S)-1-[(3R,4R)-3-hydroxy-4-(4-hydroxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-fluoro-2-[(3S,5S)-1-[(3R,4R)-3-hydroxy-4-(4-hydroxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid is Cc1nccc(N2C[C@@H](c3ccc(O)cc3)[C@](O)(C(=O)N3C[C@H](c4ccc(F)cc4N4CCC(C(=O)O)CC4)C[C@H]3CO)C2)n1.
What is the InChIKey of 1-[5-fluoro-2-[(3S,5S)-1-[(3R,4R)-3-hydroxy-4-(4-hydroxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid?
The InChIKey is VVGMZPKDHDVNAR-AEBOFUOXSA-N. The full InChI is InChI=1S/C33H38FN5O6/c1-20-35-11-8-30(36-20)38-17-28(21-2-5-26(41)6-3-21)33(45,19-38)32(44)39-16-23(14-25(39)18-40)27-7-4-24(34)15-29(27)37-12-9-22(10-13-37)31(42)43/h2-8,11,15,22-23,25,28,40-41,45H,9-10,12-14,16-19H2,1H3,(H,42,43)/t23-,25+,28+,33+/m1/s1.
What are the key properties of 1-[5-fluoro-2-[(3S,5S)-1-[(3R,4R)-3-hydroxy-4-(4-hydroxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid?
1-[5-fluoro-2-[(3S,5S)-1-[(3R,4R)-3-hydroxy-4-(4-hydroxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid has a molecular weight of 619.69 g/mol, XLogP of 2.64, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[(3S,5S)-1-[(3R,4R)-3-hydroxy-4-(4-hydroxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118551083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).