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

C36H49N3O2S — CID 59880131

IUPAC(2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
SMILESCCc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(C)c2)CC1
InChIInChI=1S/C36H49N3O2S/c1-6-32-35(42-33(37-32)20-26-12-8-7-9-13-26)27-15-17-39(18-16-27)23-29-21-30(38(5)34(24(2)3)36(40)41)22-31(29)28-14-10-11-25(4)19-28/h7-14,19,24,27,29-31,34H,6,15-18,20-23H2,1-5H3,(H,40,41)/t29-,30+,31-,34-/m1/s1
InChIKeyXZYGXWKWIJVULQ-ZYQCKUACSA-N
MW587.87 g/mol
LogP7.39
Rot. Bonds11

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

(2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid (PubChem CID 59880131) has the molecular formula C36H49N3O2S and a molecular weight of 587.87 g/mol. Its IUPAC name is (2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
PubChem CID59880131
Molecular FormulaC36H49N3O2S
Molecular Weight587.87 g/mol
Exact Mass587.35
IUPAC Name(2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
SMILESCCc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(C)c2)CC1
InChIInChI=1S/C36H49N3O2S/c1-6-32-35(42-33(37-32)20-26-12-8-7-9-13-26)27-15-17-39(18-16-27)23-29-21-30(38(5)34(24(2)3)36(40)41)22-31(29)28-14-10-11-25(4)19-28/h7-14,19,24,27,29-31,34H,6,15-18,20-23H2,1-5H3,(H,40,41)/t29-,30+,31-,34-/m1/s1
InChIKeyXZYGXWKWIJVULQ-ZYQCKUACSA-N
XLogP7.39
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.87
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid (CID 59880131) is (2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid is CCc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(C)c2)CC1.
What is the InChIKey of (2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid?
The InChIKey is XZYGXWKWIJVULQ-ZYQCKUACSA-N. The full InChI is InChI=1S/C36H49N3O2S/c1-6-32-35(42-33(37-32)20-26-12-8-7-9-13-26)27-15-17-39(18-16-27)23-29-21-30(38(5)34(24(2)3)36(40)41)22-31(29)28-14-10-11-25(4)19-28/h7-14,19,24,27,29-31,34H,6,15-18,20-23H2,1-5H3,(H,40,41)/t29-,30+,31-,34-/m1/s1.
What are the key properties of (2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid?
(2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid has a molecular weight of 587.87 g/mol, XLogP of 7.39, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 59880131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).