(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid

C33H40FN3O2S — CID 59958951

IUPAC(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
SMILESO=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3csc(Cc4ccccc4)n3)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C33H40FN3O2S/c34-28-11-5-10-26(18-28)29-21-37(31(33(38)39)16-23-8-4-9-23)20-27(29)19-36-14-12-25(13-15-36)30-22-40-32(35-30)17-24-6-2-1-3-7-24/h1-3,5-7,10-11,18,22-23,25,27,29,31H,4,8-9,12-17,19-21H2,(H,38,39)/t27-,29+,31+/m0/s1
InChIKeyNWBMQSGWFGFWJA-GKFGNYHGSA-N
MW561.77 g/mol
LogP6.41
Rot. Bonds10

About (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid

(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid (PubChem CID 59958951) has the molecular formula C33H40FN3O2S and a molecular weight of 561.77 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
PubChem CID59958951
Molecular FormulaC33H40FN3O2S
Molecular Weight561.77 g/mol
Exact Mass561.28
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
SMILESO=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3csc(Cc4ccccc4)n3)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C33H40FN3O2S/c34-28-11-5-10-26(18-28)29-21-37(31(33(38)39)16-23-8-4-9-23)20-27(29)19-36-14-12-25(13-15-36)30-22-40-32(35-30)17-24-6-2-1-3-7-24/h1-3,5-7,10-11,18,22-23,25,27,29,31H,4,8-9,12-17,19-21H2,(H,38,39)/t27-,29+,31+/m0/s1
InChIKeyNWBMQSGWFGFWJA-GKFGNYHGSA-N
XLogP6.41
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid (CID 59958951) is (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid is O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3csc(Cc4ccccc4)n3)CC2)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The InChIKey is NWBMQSGWFGFWJA-GKFGNYHGSA-N. The full InChI is InChI=1S/C33H40FN3O2S/c34-28-11-5-10-26(18-28)29-21-37(31(33(38)39)16-23-8-4-9-23)20-27(29)19-36-14-12-25(13-15-36)30-22-40-32(35-30)17-24-6-2-1-3-7-24/h1-3,5-7,10-11,18,22-23,25,27,29,31H,4,8-9,12-17,19-21H2,(H,38,39)/t27-,29+,31+/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid has a molecular weight of 561.77 g/mol, XLogP of 6.41, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid is sourced from PubChem (CID 59958951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).