[(1S)-2-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butyl] 2,2,2-trifluoroacetate

C25H32F3N5O5 — CID 68569283

IUPAC[(1S)-2-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butyl] 2,2,2-trifluoroacetate
SMILESCC(C)C(NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)C(C)C)[C@H](OC(=O)C(F)(F)F)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C25H32F3N5O5/c1-13(2)17(29)23(35)33-12-8-11-16(33)20(34)30-18(14(3)4)19(37-24(36)25(26,27)28)22-32-31-21(38-22)15-9-6-5-7-10-15/h5-7,9-10,13-14,16-19H,8,11-12,29H2,1-4H3,(H,30,34)/t16-,17+,18?,19+/m1/s1
InChIKeyWEQMSEBVYYPJFS-HFIAIYGTSA-N
MW539.56 g/mol
LogP3.00
Rot. Bonds9

About [(1S)-2-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butyl] 2,2,2-trifluoroacetate

[(1S)-2-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butyl] 2,2,2-trifluoroacetate (PubChem CID 68569283) has the molecular formula C25H32F3N5O5 and a molecular weight of 539.56 g/mol. Its IUPAC name is [(1S)-2-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S)-2-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butyl] 2,2,2-trifluoroacetate
PubChem CID68569283
Molecular FormulaC25H32F3N5O5
Molecular Weight539.56 g/mol
Exact Mass539.24
IUPAC Name[(1S)-2-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butyl] 2,2,2-trifluoroacetate
SMILESCC(C)C(NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)C(C)C)[C@H](OC(=O)C(F)(F)F)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C25H32F3N5O5/c1-13(2)17(29)23(35)33-12-8-11-16(33)20(34)30-18(14(3)4)19(37-24(36)25(26,27)28)22-32-31-21(38-22)15-9-6-5-7-10-15/h5-7,9-10,13-14,16-19H,8,11-12,29H2,1-4H3,(H,30,34)/t16-,17+,18?,19+/m1/s1
InChIKeyWEQMSEBVYYPJFS-HFIAIYGTSA-N
XLogP3.00
TPSA140.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(1R)-2,2-Dimethyl-1-({5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-YL}methyl)propyl (1S)-1-{oxo[(2-oxo-1,3-oxazolidin-3-YL)amino]acetyl}pentylcarbamate
CID 5287498
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-benzamido-3-methylbutanoate
CID 2487892
oxalic acid;N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 16196763
US11306078, Example 3.003
CID 164607334
US11306078, Example 3.003a
CID 164607335
US11306078, Example 3.003b
CID 164607336
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 2107156
N-((3S*,4R*)-1-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-4-propyl-3-pyrrolidinyl)acetamide
CID 70733335
N-{(3S*,4R*)-4-isopropyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-3-yl}acetamide
CID 72920275
(2R)-N-({1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl}methyl)tetrahydrofuran-2-carboxamide
CID 131903223
(1S)-2,2-dimethyl-1-{5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl}propyl(1S)-1-{oxo[(2-oxo-1,3-oxazolidin-3-yl)amino]acetyl}pentylcarbamate
CID 10303386
6-[[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 57740934

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1S)-2-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butyl] 2,2,2-trifluoroacetate (CID 68569283) is [(1S)-2-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S)-2-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1S)-2-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butyl] 2,2,2-trifluoroacetate is CC(C)C(NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)C(C)C)[C@H](OC(=O)C(F)(F)F)c1nnc(-c2ccccc2)o1.
What is the InChIKey of [(1S)-2-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butyl] 2,2,2-trifluoroacetate?
The InChIKey is WEQMSEBVYYPJFS-HFIAIYGTSA-N. The full InChI is InChI=1S/C25H32F3N5O5/c1-13(2)17(29)23(35)33-12-8-11-16(33)20(34)30-18(14(3)4)19(37-24(36)25(26,27)28)22-32-31-21(38-22)15-9-6-5-7-10-15/h5-7,9-10,13-14,16-19H,8,11-12,29H2,1-4H3,(H,30,34)/t16-,17+,18?,19+/m1/s1.
What are the key properties of [(1S)-2-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butyl] 2,2,2-trifluoroacetate?
[(1S)-2-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butyl] 2,2,2-trifluoroacetate has a molecular weight of 539.56 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68569283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).