[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]methanone

C29H27FN6O3S — CID 56967864

IUPAC[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]methanone
SMILESC[C@@](N)(Cc1ccccc1)c1nnc(-c2cc(C(=O)N3CCC[C@@H]3c3nc(CF)cs3)cc(-c3ncco3)c2)o1
InChIInChI=1S/C29H27FN6O3S/c1-29(31,15-18-6-3-2-4-7-18)28-35-34-25(39-28)20-12-19(24-32-9-11-38-24)13-21(14-20)27(37)36-10-5-8-23(36)26-33-22(16-30)17-40-26/h2-4,6-7,9,11-14,17,23H,5,8,10,15-16,31H2,1H3/t23-,29-/m1/s1
InChIKeyJKVFTPCLMPAHMW-RNWIMVQKSA-N
MW558.64 g/mol
LogP5.71
Rot. Bonds8

About [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]methanone

[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 56967864) has the molecular formula C29H27FN6O3S and a molecular weight of 558.64 g/mol. Its IUPAC name is [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID56967864
Molecular FormulaC29H27FN6O3S
Molecular Weight558.64 g/mol
Exact Mass558.18
IUPAC Name[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]methanone
SMILESC[C@@](N)(Cc1ccccc1)c1nnc(-c2cc(C(=O)N3CCC[C@@H]3c3nc(CF)cs3)cc(-c3ncco3)c2)o1
InChIInChI=1S/C29H27FN6O3S/c1-29(31,15-18-6-3-2-4-7-18)28-35-34-25(39-28)20-12-19(24-32-9-11-38-24)13-21(14-20)27(37)36-10-5-8-23(36)26-33-22(16-30)17-40-26/h2-4,6-7,9,11-14,17,23H,5,8,10,15-16,31H2,1H3/t23-,29-/m1/s1
InChIKeyJKVFTPCLMPAHMW-RNWIMVQKSA-N
XLogP5.71
TPSA124.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]methanone (CID 56967864) is [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]methanone is C[C@@](N)(Cc1ccccc1)c1nnc(-c2cc(C(=O)N3CCC[C@@H]3c3nc(CF)cs3)cc(-c3ncco3)c2)o1.
What is the InChIKey of [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is JKVFTPCLMPAHMW-RNWIMVQKSA-N. The full InChI is InChI=1S/C29H27FN6O3S/c1-29(31,15-18-6-3-2-4-7-18)28-35-34-25(39-28)20-12-19(24-32-9-11-38-24)13-21(14-20)27(37)36-10-5-8-23(36)26-33-22(16-30)17-40-26/h2-4,6-7,9,11-14,17,23H,5,8,10,15-16,31H2,1H3/t23-,29-/m1/s1.
What are the key properties of [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]methanone?
[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 558.64 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 56967864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).