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

C34H43N3O2S — CID 3010263

IUPAC(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3ncc(Cc4ccccc4)s3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C34H43N3O2S/c38-34(39)32(27-14-8-3-9-15-27)37-23-29(31(24-37)26-12-6-2-7-13-26)22-36-18-16-28(17-19-36)33-35-21-30(40-33)20-25-10-4-1-5-11-25/h1-2,4-7,10-13,21,27-29,31-32H,3,8-9,14-20,22-24H2,(H,38,39)/t29-,31+,32+/m0/s1
InChIKeyKLPCQOKCNZJSOQ-JIZBBPSKSA-N
MW557.80 g/mol
LogP6.66
Rot. Bonds9

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

(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (PubChem CID 3010263) has the molecular formula C34H43N3O2S and a molecular weight of 557.80 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
PubChem CID3010263
Molecular FormulaC34H43N3O2S
Molecular Weight557.80 g/mol
Exact Mass557.31
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3ncc(Cc4ccccc4)s3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C34H43N3O2S/c38-34(39)32(27-14-8-3-9-15-27)37-23-29(31(24-37)26-12-6-2-7-13-26)22-36-18-16-28(17-19-36)33-35-21-30(40-33)20-25-10-4-1-5-11-25/h1-2,4-7,10-13,21,27-29,31-32H,3,8-9,14-20,22-24H2,(H,38,39)/t29-,31+,32+/m0/s1
InChIKeyKLPCQOKCNZJSOQ-JIZBBPSKSA-N
XLogP6.66
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.80
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (CID 3010263) is (2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3ncc(Cc4ccccc4)s3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The InChIKey is KLPCQOKCNZJSOQ-JIZBBPSKSA-N. The full InChI is InChI=1S/C34H43N3O2S/c38-34(39)32(27-14-8-3-9-15-27)37-23-29(31(24-37)26-12-6-2-7-13-26)22-36-18-16-28(17-19-36)33-35-21-30(40-33)20-25-10-4-1-5-11-25/h1-2,4-7,10-13,21,27-29,31-32H,3,8-9,14-20,22-24H2,(H,38,39)/t29-,31+,32+/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid has a molecular weight of 557.80 g/mol, XLogP of 6.66, 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-(5-benzyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is sourced from PubChem (CID 3010263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).