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

C29H26F2N6O3S — CID 56967744

IUPAC[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R)-4,4-difluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1csc([C@H]2CC(F)(F)CN2C(=O)c2cc(-c3ncco3)cc(-c3nnc([C@](C)(N)Cc4ccccc4)o3)c2)n1
InChIInChI=1S/C29H26F2N6O3S/c1-17-15-41-25(34-17)22-14-29(30,31)16-37(22)26(38)21-11-19(23-33-8-9-39-23)10-20(12-21)24-35-36-27(40-24)28(2,32)13-18-6-4-3-5-7-18/h3-12,15,22H,13-14,16,32H2,1-2H3/t22-,28-/m1/s1
InChIKeyFJYHTIAPAJBMRO-SKCUWOTOSA-N
MW576.63 g/mol
LogP5.80
Rot. Bonds7

About [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R)-4,4-difluoro-2-(4-methyl-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)-4,4-difluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 56967744) has the molecular formula C29H26F2N6O3S and a molecular weight of 576.63 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)-4,4-difluoro-2-(4-methyl-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)-4,4-difluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID56967744
Molecular FormulaC29H26F2N6O3S
Molecular Weight576.63 g/mol
Exact Mass576.18
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)-4,4-difluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1csc([C@H]2CC(F)(F)CN2C(=O)c2cc(-c3ncco3)cc(-c3nnc([C@](C)(N)Cc4ccccc4)o3)c2)n1
InChIInChI=1S/C29H26F2N6O3S/c1-17-15-41-25(34-17)22-14-29(30,31)16-37(22)26(38)21-11-19(23-33-8-9-39-23)10-20(12-21)24-35-36-27(40-24)28(2,32)13-18-6-4-3-5-7-18/h3-12,15,22H,13-14,16,32H2,1-2H3/t22-,28-/m1/s1
InChIKeyFJYHTIAPAJBMRO-SKCUWOTOSA-N
XLogP5.80
TPSA124.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.63
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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)-4,4-difluoro-2-(4-methyl-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)-4,4-difluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (CID 56967744) is [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R)-4,4-difluoro-2-(4-methyl-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)-4,4-difluoro-2-(4-methyl-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)-4,4-difluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is Cc1csc([C@H]2CC(F)(F)CN2C(=O)c2cc(-c3ncco3)cc(-c3nnc([C@](C)(N)Cc4ccccc4)o3)c2)n1.
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)-4,4-difluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is FJYHTIAPAJBMRO-SKCUWOTOSA-N. The full InChI is InChI=1S/C29H26F2N6O3S/c1-17-15-41-25(34-17)22-14-29(30,31)16-37(22)26(38)21-11-19(23-33-8-9-39-23)10-20(12-21)24-35-36-27(40-24)28(2,32)13-18-6-4-3-5-7-18/h3-12,15,22H,13-14,16,32H2,1-2H3/t22-,28-/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)-4,4-difluoro-2-(4-methyl-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)-4,4-difluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 576.63 g/mol, XLogP of 5.80, 7 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)-4,4-difluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 56967744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).