(2R)-2-[[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid

C34H44FN3O2S — CID 21136064

IUPAC(2R)-2-[[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
SMILESCc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2CC(N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C34H44FN3O2S/c1-22(2)32(34(39)40)37(4)29-19-27(30(20-29)26-11-8-12-28(35)18-26)21-38-15-13-25(14-16-38)33-23(3)36-31(41-33)17-24-9-6-5-7-10-24/h5-12,18,22,25,27,29-30,32H,13-17,19-21H2,1-4H3,(H,39,40)/t27-,29?,30-,32-/m1/s1
InChIKeyHOJLOYPHOLZLOK-YXPBBFHGSA-N
MW577.81 g/mol
LogP6.96
Rot. Bonds10

About (2R)-2-[[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid

(2R)-2-[[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid (PubChem CID 21136064) has the molecular formula C34H44FN3O2S and a molecular weight of 577.81 g/mol. Its IUPAC name is (2R)-2-[[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
PubChem CID21136064
Molecular FormulaC34H44FN3O2S
Molecular Weight577.81 g/mol
Exact Mass577.31
IUPAC Name(2R)-2-[[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
SMILESCc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2CC(N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C34H44FN3O2S/c1-22(2)32(34(39)40)37(4)29-19-27(30(20-29)26-11-8-12-28(35)18-26)21-38-15-13-25(14-16-38)33-23(3)36-31(41-33)17-24-9-6-5-7-10-24/h5-12,18,22,25,27,29-30,32H,13-17,19-21H2,1-4H3,(H,39,40)/t27-,29?,30-,32-/m1/s1
InChIKeyHOJLOYPHOLZLOK-YXPBBFHGSA-N
XLogP6.96
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.81
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid (CID 21136064) is (2R)-2-[[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid is Cc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2CC(N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of (2R)-2-[[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid?
The InChIKey is HOJLOYPHOLZLOK-YXPBBFHGSA-N. The full InChI is InChI=1S/C34H44FN3O2S/c1-22(2)32(34(39)40)37(4)29-19-27(30(20-29)26-11-8-12-28(35)18-26)21-38-15-13-25(14-16-38)33-23(3)36-31(41-33)17-24-9-6-5-7-10-24/h5-12,18,22,25,27,29-30,32H,13-17,19-21H2,1-4H3,(H,39,40)/t27-,29?,30-,32-/m1/s1.
What are the key properties of (2R)-2-[[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid?
(2R)-2-[[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid has a molecular weight of 577.81 g/mol, XLogP of 6.96, 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-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 21136064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).