[(2R,3S)-3-amino-4-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid

C28H49F3N6O9 — CID 11600009

IUPAC[(2R,3S)-3-amino-4-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C26H48N6O7.C2HF3O2/c1-11(2)18(22(28)34)30-25(37)20(13(5)6)31-23(35)17(27)15(9)39-26(38)21(14(7)8)32-24(36)19(12(3)4)29-16(10)33;3-2(4,5)1(6)7/h11-15,17-21H,27H2,1-10H3,(H2,28,34)(H,29,33)(H,30,37)(H,31,35)(H,32,36);(H,6,7)/t15-,17+,18+,19+,20+,21+;/m1./s1
InChIKeyULGLMDHDGSLLCP-CWIQOYPPSA-N
MW670.73 g/mol
LogP-0.05
Rot. Bonds15

About [(2R,3S)-3-amino-4-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid

[(2R,3S)-3-amino-4-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid (PubChem CID 11600009) has the molecular formula C28H49F3N6O9 and a molecular weight of 670.73 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2R,3S)-3-amino-4-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid
PubChem CID11600009
Molecular FormulaC28H49F3N6O9
Molecular Weight670.73 g/mol
Exact Mass670.35
IUPAC Name[(2R,3S)-3-amino-4-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C26H48N6O7.C2HF3O2/c1-11(2)18(22(28)34)30-25(37)20(13(5)6)31-23(35)17(27)15(9)39-26(38)21(14(7)8)32-24(36)19(12(3)4)29-16(10)33;3-2(4,5)1(6)7/h11-15,17-21H,27H2,1-10H3,(H2,28,34)(H,29,33)(H,30,37)(H,31,35)(H,32,36);(H,6,7)/t15-,17+,18+,19+,20+,21+;/m1./s1
InChIKeyULGLMDHDGSLLCP-CWIQOYPPSA-N
XLogP-0.05
TPSA249.11 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.73
LogP ≤ 5-0.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze [(2R,3S)-3-amino-4-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

H-Val-Ala-Thr-Ala-Ala-OH
CID 56682045
Taxlllaid C
CID 122205188
Taxlllaid E
CID 122205190
5,5,5-Trifluoro-3-hydroxy-4-[2-(5,5,5-trifluoro-3-hydroxy-4-{3-methyl-2-[3-methyl-2-(3-methyl-butyrylamino)-butyrylamino]-butyrylamino}-pentanoylamino)-propionylamino]-pentanoic acid methyl ester
CID 5287530
N-trifluoroacetyl-l-valyl-l-threonine methyl ester
CID 129756358
N-trifluoroacetyl-l-threonyl-l-valine methyl ester
CID 129756590
H3N-Val-Gly-Ser-Ala-OH trifluoroacetate
CID 154702465
L-valyl L-valine methyl ester trifluoroacetate
CID 86671346
O-allyl L-seryl L-valyl L-valyl O-allyl L-seryl glycine methyl ester trifluoroacetate
CID 86671361
alpha,alpha-Dimethylglycyl alpha,alpha-Dimethylglycyl O-Propynyl-L-Seryl alpha,alpha-Dimethylglycine Methyl Ester Trifluoroacetate
CID 87403310
H-aThr-Gly-Ser(Tfa)(Tfa)-Ser(Tfa)(Tfa)-OH
CID 87618645
H-aThr-Gly-Ser-Ser(Tfa)(Tfa)-OH
CID 87619540

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2R,3S)-3-amino-4-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid (CID 11600009) is [(2R,3S)-3-amino-4-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2R,3S)-3-amino-4-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2R,3S)-3-amino-4-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid is CC(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of [(2R,3S)-3-amino-4-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid?
The InChIKey is ULGLMDHDGSLLCP-CWIQOYPPSA-N. The full InChI is InChI=1S/C26H48N6O7.C2HF3O2/c1-11(2)18(22(28)34)30-25(37)20(13(5)6)31-23(35)17(27)15(9)39-26(38)21(14(7)8)32-24(36)19(12(3)4)29-16(10)33;3-2(4,5)1(6)7/h11-15,17-21H,27H2,1-10H3,(H2,28,34)(H,29,33)(H,30,37)(H,31,35)(H,32,36);(H,6,7)/t15-,17+,18+,19+,20+,21+;/m1./s1.
What are the key properties of [(2R,3S)-3-amino-4-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid?
[(2R,3S)-3-amino-4-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid has a molecular weight of 670.73 g/mol, XLogP of -0.05, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-amino-4-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11600009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).