(2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid

C48H70F3N7O9 — CID 89428052

IUPAC(2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](Cc1ccccc1)c1nnc(-c2ccccc2)o1)OC)N(C)[C@H](C(=O)NC(=O)[C@@H](NC)C(C)C)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C46H69N7O7.C2HF3O2/c1-12-30(6)40(52(9)39(29(4)5)44(57)49-43(56)38(47-8)28(2)3)36(58-10)27-37(54)53-25-19-24-35(53)41(59-11)31(7)42(55)48-34(26-32-20-15-13-16-21-32)46-51-50-45(60-46)33-22-17-14-18-23-33;3-2(4,5)1(6)7/h13-18,20-23,28-31,34-36,38-41,47H,12,19,24-27H2,1-11H3,(H,48,55)(H,49,56,57);(H,6,7)/t30-,31+,34+,35-,36+,38-,39-,40-,41+;/m0./s1
InChIKeyKKSJJXRYHVOOKC-OKCIEFCOSA-N
MW946.12 g/mol
LogP6.07
Rot. Bonds22

About (2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid

(2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid (PubChem CID 89428052) has the molecular formula C48H70F3N7O9 and a molecular weight of 946.12 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid
PubChem CID89428052
Molecular FormulaC48H70F3N7O9
Molecular Weight946.12 g/mol
Exact Mass945.52
IUPAC Name(2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](Cc1ccccc1)c1nnc(-c2ccccc2)o1)OC)N(C)[C@H](C(=O)NC(=O)[C@@H](NC)C(C)C)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C46H69N7O7.C2HF3O2/c1-12-30(6)40(52(9)39(29(4)5)44(57)49-43(56)38(47-8)28(2)3)36(58-10)27-37(54)53-25-19-24-35(53)41(59-11)31(7)42(55)48-34(26-32-20-15-13-16-21-32)46-51-50-45(60-46)33-22-17-14-18-23-33;3-2(4,5)1(6)7/h13-18,20-23,28-31,34-36,38-41,47H,12,19,24-27H2,1-11H3,(H,48,55)(H,49,56,57);(H,6,7)/t30-,31+,34+,35-,36+,38-,39-,40-,41+;/m0./s1
InChIKeyKKSJJXRYHVOOKC-OKCIEFCOSA-N
XLogP6.07
TPSA205.53 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.12
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(3-carboxypropyl)-N-methyl-L-valyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1S)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide
CID 66548073
N-(3-carboxypropyl)-N-methyl-L-valyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1R)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide
CID 66548074
2-(4-(5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl)piperidin-1-yl)-N-((tetrahydrofuran-2-yl)methyl)acetamide
CID 49702920
ethyl (2R)-2-benzamido-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]acetate
CID 51699165
tert-butyl N-[2-[[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(5-phenyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 68265416
(2R)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-hydroxy-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 68569278
(r)-1-((s)-2-Amino-3-methylbutanoyl)-n-((s)-1-hydroxy-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl)pyrrolidine-2-carboxamide trifluoroacetic acid salt
CID 68569281
[(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
tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(5-phenyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 71260841
tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(5-phenyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 78056041
N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide
CID 86300807
N-methyl-L-valyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1S)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-amino}propyl]pyrrolidin-1-yl}-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide trifluoroacetic acid salt
CID 86678357

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid (CID 89428052) is (2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](Cc1ccccc1)c1nnc(-c2ccccc2)o1)OC)N(C)[C@H](C(=O)NC(=O)[C@@H](NC)C(C)C)C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is KKSJJXRYHVOOKC-OKCIEFCOSA-N. The full InChI is InChI=1S/C46H69N7O7.C2HF3O2/c1-12-30(6)40(52(9)39(29(4)5)44(57)49-43(56)38(47-8)28(2)3)36(58-10)27-37(54)53-25-19-24-35(53)41(59-11)31(7)42(55)48-34(26-32-20-15-13-16-21-32)46-51-50-45(60-46)33-22-17-14-18-23-33;3-2(4,5)1(6)7/h13-18,20-23,28-31,34-36,38-41,47H,12,19,24-27H2,1-11H3,(H,48,55)(H,49,56,57);(H,6,7)/t30-,31+,34+,35-,36+,38-,39-,40-,41+;/m0./s1.
What are the key properties of (2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid?
(2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 946.12 g/mol, XLogP of 6.07, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 89428052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).