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

C35H46FN3O2S — CID 20664097

IUPAC(2S)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-ethylpentanoic acid
SMILESCCc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2CN([C@H](C(=O)O)C(CC)CC)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C35H46FN3O2S/c1-4-25(5-2)33(35(40)41)39-22-28(30(23-39)27-13-10-14-29(36)20-27)21-38-17-15-26(16-18-38)34-31(6-3)37-32(42-34)19-24-11-8-7-9-12-24/h7-14,20,25-26,28,30,33H,4-6,15-19,21-23H2,1-3H3,(H,40,41)/t28-,30+,33-/m0/s1
InChIKeyFYOGHQFAZQBDFZ-HCJVQNJKSA-N
MW591.84 g/mol
LogP7.22
Rot. Bonds12

About (2S)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-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-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-ethylpentanoic acid (PubChem CID 20664097) has the molecular formula C35H46FN3O2S and a molecular weight of 591.84 g/mol. Its IUPAC name is (2S)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-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-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-ethylpentanoic acid
PubChem CID20664097
Molecular FormulaC35H46FN3O2S
Molecular Weight591.84 g/mol
Exact Mass591.33
IUPAC Name(2S)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-ethylpentanoic acid
SMILESCCc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2CN([C@H](C(=O)O)C(CC)CC)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C35H46FN3O2S/c1-4-25(5-2)33(35(40)41)39-22-28(30(23-39)27-13-10-14-29(36)20-27)21-38-17-15-26(16-18-38)34-31(6-3)37-32(42-34)19-24-11-8-7-9-12-24/h7-14,20,25-26,28,30,33H,4-6,15-19,21-23H2,1-3H3,(H,40,41)/t28-,30+,33-/m0/s1
InChIKeyFYOGHQFAZQBDFZ-HCJVQNJKSA-N
XLogP7.22
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.84
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-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-4-ethyl-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-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-ethylpentanoic acid (CID 20664097) is (2S)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-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-4-ethyl-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-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-ethylpentanoic acid is CCc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2CN([C@H](C(=O)O)C(CC)CC)C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of (2S)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-ethylpentanoic acid?
The InChIKey is FYOGHQFAZQBDFZ-HCJVQNJKSA-N. The full InChI is InChI=1S/C35H46FN3O2S/c1-4-25(5-2)33(35(40)41)39-22-28(30(23-39)27-13-10-14-29(36)20-27)21-38-17-15-26(16-18-38)34-31(6-3)37-32(42-34)19-24-11-8-7-9-12-24/h7-14,20,25-26,28,30,33H,4-6,15-19,21-23H2,1-3H3,(H,40,41)/t28-,30+,33-/m0/s1.
What are the key properties of (2S)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-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-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-ethylpentanoic acid has a molecular weight of 591.84 g/mol, XLogP of 7.22, 12 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-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-ethylpentanoic acid is sourced from PubChem (CID 20664097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).