benzyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid

C34H40F3N3O6 — CID 138958245

IUPACbenzyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@@H](NC(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H39N3O4.C2HF3O2/c1-23(2)20-28(34-30(36)27(33)19-18-24-12-6-3-7-13-24)31(37)35-29(21-25-14-8-4-9-15-25)32(38)39-22-26-16-10-5-11-17-26;3-2(4,5)1(6)7/h3-17,23,27-29H,18-22,33H2,1-2H3,(H,34,36)(H,35,37);(H,6,7)/t27-,28+,29+;/m0./s1
InChIKeyQIXVEBLWELMLGM-SYDYIZLPSA-N
MW643.70 g/mol
LogP4.58
Rot. Bonds14

About benzyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid

benzyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid (PubChem CID 138958245) has the molecular formula C34H40F3N3O6 and a molecular weight of 643.70 g/mol. Its IUPAC name is benzyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
PubChem CID138958245
Molecular FormulaC34H40F3N3O6
Molecular Weight643.70 g/mol
Exact Mass643.29
IUPAC Namebenzyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@@H](NC(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H39N3O4.C2HF3O2/c1-23(2)20-28(34-30(36)27(33)19-18-24-12-6-3-7-13-24)31(37)35-29(21-25-14-8-4-9-15-25)32(38)39-22-26-16-10-5-11-17-26;3-2(4,5)1(6)7/h3-17,23,27-29H,18-22,33H2,1-2H3,(H,34,36)(H,35,37);(H,6,7)/t27-,28+,29+;/m0./s1
InChIKeyQIXVEBLWELMLGM-SYDYIZLPSA-N
XLogP4.58
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.70
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2R)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 124647044
benzyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 125276559
benzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate
CID 144576469
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 102008398
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
(2,2,2-trifluoroacetyl) (2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 175150702
methyl 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 3767651
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 102330816
benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 18949369
benzyl (2S)-2-[[(2R)-2-[[(3S)-3-amino-2-hydroxypentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid
CID 67825117
benzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 139783706
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid (CID 138958245) is benzyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid is CC(C)C[C@@H](NC(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid?
The InChIKey is QIXVEBLWELMLGM-SYDYIZLPSA-N. The full InChI is InChI=1S/C32H39N3O4.C2HF3O2/c1-23(2)20-28(34-30(36)27(33)19-18-24-12-6-3-7-13-24)31(37)35-29(21-25-14-8-4-9-15-25)32(38)39-22-26-16-10-5-11-17-26;3-2(4,5)1(6)7/h3-17,23,27-29H,18-22,33H2,1-2H3,(H,34,36)(H,35,37);(H,6,7)/t27-,28+,29+;/m0./s1.
What are the key properties of benzyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid?
benzyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 643.70 g/mol, XLogP of 4.58, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138958245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).