(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid

C34H45N3O2S — CID 44565854

IUPAC(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid
SMILESCCc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2CN(C(CC(C)C)C(=O)O)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C34H45N3O2S/c1-4-30-33(40-32(35-30)20-25-11-7-5-8-12-25)27-15-17-36(18-16-27)21-28-22-37(31(34(38)39)19-24(2)3)23-29(28)26-13-9-6-10-14-26/h5-14,24,27-29,31H,4,15-23H2,1-3H3,(H,38,39)/t28-,29+,31?/m0/s1
InChIKeyAKDBQZUOKGFQSF-SECPYKCTSA-N
MW559.82 g/mol
LogP6.69
Rot. Bonds11

About (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid

(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid (PubChem CID 44565854) has the molecular formula C34H45N3O2S and a molecular weight of 559.82 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid
PubChem CID44565854
Molecular FormulaC34H45N3O2S
Molecular Weight559.82 g/mol
Exact Mass559.32
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid
SMILESCCc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2CN(C(CC(C)C)C(=O)O)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C34H45N3O2S/c1-4-30-33(40-32(35-30)20-25-11-7-5-8-12-25)27-15-17-36(18-16-27)21-28-22-37(31(34(38)39)19-24(2)3)23-29(28)26-13-9-6-10-14-26/h5-14,24,27-29,31H,4,15-23H2,1-3H3,(H,38,39)/t28-,29+,31?/m0/s1
InChIKeyAKDBQZUOKGFQSF-SECPYKCTSA-N
XLogP6.69
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.82
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid (CID 44565854) is (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid is CCc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2CN(C(CC(C)C)C(=O)O)C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid?
The InChIKey is AKDBQZUOKGFQSF-SECPYKCTSA-N. The full InChI is InChI=1S/C34H45N3O2S/c1-4-30-33(40-32(35-30)20-25-11-7-5-8-12-25)27-15-17-36(18-16-27)21-28-22-37(31(34(38)39)19-24(2)3)23-29(28)26-13-9-6-10-14-26/h5-14,24,27-29,31H,4,15-23H2,1-3H3,(H,38,39)/t28-,29+,31?/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid?
(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid has a molecular weight of 559.82 g/mol, XLogP of 6.69, 11 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-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid is sourced from PubChem (CID 44565854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).