(2S)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-ethylpentanoic acid

C33H42FN3O2S — CID 20664098

IUPAC(2S)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-ethylpentanoic acid
SMILESCCC(CC)[C@@H](C(=O)O)N1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)s3)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C33H42FN3O2S/c1-3-24(4-2)32(33(38)39)37-21-27(29(22-37)26-11-8-12-28(34)18-26)20-36-15-13-25(14-16-36)30-19-35-31(40-30)17-23-9-6-5-7-10-23/h5-12,18-19,24-25,27,29,32H,3-4,13-17,20-22H2,1-2H3,(H,38,39)/t27-,29+,32-/m0/s1
InChIKeyBJKMFNSWBJQRAU-UMZKNKDHSA-N
MW563.78 g/mol
LogP6.66
Rot. Bonds11

About (2S)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-ethylpentanoic acid

(2S)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-ethylpentanoic acid (PubChem CID 20664098) has the molecular formula C33H42FN3O2S and a molecular weight of 563.78 g/mol. Its IUPAC name is (2S)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-ethylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-ethylpentanoic acid
PubChem CID20664098
Molecular FormulaC33H42FN3O2S
Molecular Weight563.78 g/mol
Exact Mass563.30
IUPAC Name(2S)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-ethylpentanoic acid
SMILESCCC(CC)[C@@H](C(=O)O)N1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)s3)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C33H42FN3O2S/c1-3-24(4-2)32(33(38)39)37-21-27(29(22-37)26-11-8-12-28(34)18-26)20-36-15-13-25(14-16-36)30-19-35-31(40-30)17-23-9-6-5-7-10-23/h5-12,18-19,24-25,27,29,32H,3-4,13-17,20-22H2,1-2H3,(H,38,39)/t27-,29+,32-/m0/s1
InChIKeyBJKMFNSWBJQRAU-UMZKNKDHSA-N
XLogP6.66
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.78
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-ethylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-ethylpentanoic acid?
The IUPAC name of (2S)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-ethylpentanoic acid (CID 20664098) is (2S)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-ethylpentanoic acid.
What is the SMILES notation for (2S)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-ethylpentanoic acid?
The canonical SMILES for (2S)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-ethylpentanoic acid is CCC(CC)[C@@H](C(=O)O)N1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)s3)CC2)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of (2S)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-ethylpentanoic acid?
The InChIKey is BJKMFNSWBJQRAU-UMZKNKDHSA-N. The full InChI is InChI=1S/C33H42FN3O2S/c1-3-24(4-2)32(33(38)39)37-21-27(29(22-37)26-11-8-12-28(34)18-26)20-36-15-13-25(14-16-36)30-19-35-31(40-30)17-23-9-6-5-7-10-23/h5-12,18-19,24-25,27,29,32H,3-4,13-17,20-22H2,1-2H3,(H,38,39)/t27-,29+,32-/m0/s1.
What are the key properties of (2S)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-ethylpentanoic acid?
(2S)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-ethylpentanoic acid has a molecular weight of 563.78 g/mol, XLogP of 6.66, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-ethylpentanoic acid is sourced from PubChem (CID 20664098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).