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

C31H39N3O2S — CID 3010272

IUPAC(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)s3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C31H39N3O2S/c1-22(2)30(31(35)36)34-20-26(27(21-34)24-11-7-4-8-12-24)19-33-15-13-25(14-16-33)28-18-32-29(37-28)17-23-9-5-3-6-10-23/h3-12,18,22,25-27,30H,13-17,19-21H2,1-2H3,(H,35,36)/t26-,27+,30+/m0/s1
InChIKeySGVAGNDDAYRYKV-PVTPYKNESA-N
MW517.74 g/mol
LogP5.74
Rot. Bonds9

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

(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid (PubChem CID 3010272) has the molecular formula C31H39N3O2S and a molecular weight of 517.74 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid
PubChem CID3010272
Molecular FormulaC31H39N3O2S
Molecular Weight517.74 g/mol
Exact Mass517.28
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)s3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C31H39N3O2S/c1-22(2)30(31(35)36)34-20-26(27(21-34)24-11-7-4-8-12-24)19-33-15-13-25(14-16-33)28-18-32-29(37-28)17-23-9-5-3-6-10-23/h3-12,18,22,25-27,30H,13-17,19-21H2,1-2H3,(H,35,36)/t26-,27+,30+/m0/s1
InChIKeySGVAGNDDAYRYKV-PVTPYKNESA-N
XLogP5.74
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.74
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-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-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid (CID 3010272) is (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid is CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)s3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid?
The InChIKey is SGVAGNDDAYRYKV-PVTPYKNESA-N. The full InChI is InChI=1S/C31H39N3O2S/c1-22(2)30(31(35)36)34-20-26(27(21-34)24-11-7-4-8-12-24)19-33-15-13-25(14-16-33)28-18-32-29(37-28)17-23-9-5-3-6-10-23/h3-12,18,22,25-27,30H,13-17,19-21H2,1-2H3,(H,35,36)/t26-,27+,30+/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid?
(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid has a molecular weight of 517.74 g/mol, XLogP of 5.74, 9 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-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 3010272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).