(3R)-3-amino-N-tert-butyl-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide;2,2,2-trifluoroacetic acid

C21H30F3N3O5 — CID 158067721

IUPAC(3R)-3-amino-N-tert-butyl-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide;2,2,2-trifluoroacetic acid
SMILESC[C@H](NC(=O)C[C@@H](N)CC(=O)NC(C)(C)C)C(=O)Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O3.C2HF3O2/c1-13(16(23)10-14-8-6-5-7-9-14)21-17(24)11-15(20)12-18(25)22-19(2,3)4;3-2(4,5)1(6)7/h5-9,13,15H,10-12,20H2,1-4H3,(H,21,24)(H,22,25);(H,6,7)/t13-,15+;/m0./s1
InChIKeySEGCEHFAWXODPU-NQQJLSKUSA-N
MW461.48 g/mol
LogP1.96
Rot. Bonds8

About (3R)-3-amino-N-tert-butyl-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide;2,2,2-trifluoroacetic acid

(3R)-3-amino-N-tert-butyl-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide;2,2,2-trifluoroacetic acid (PubChem CID 158067721) has the molecular formula C21H30F3N3O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is (3R)-3-amino-N-tert-butyl-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-3-amino-N-tert-butyl-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide;2,2,2-trifluoroacetic acid
PubChem CID158067721
Molecular FormulaC21H30F3N3O5
Molecular Weight461.48 g/mol
Exact Mass461.21
IUPAC Name(3R)-3-amino-N-tert-butyl-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide;2,2,2-trifluoroacetic acid
SMILESC[C@H](NC(=O)C[C@@H](N)CC(=O)NC(C)(C)C)C(=O)Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O3.C2HF3O2/c1-13(16(23)10-14-8-6-5-7-9-14)21-17(24)11-15(20)12-18(25)22-19(2,3)4;3-2(4,5)1(6)7/h5-9,13,15H,10-12,20H2,1-4H3,(H,21,24)(H,22,25);(H,6,7)/t13-,15+;/m0./s1
InChIKeySEGCEHFAWXODPU-NQQJLSKUSA-N
XLogP1.96
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-7-amino-N-tert-butyl-6-methyl-4-oxo-3-(3-phenylpropanoylamino)heptanamide;2,2,2-trifluoroacetic acid
CID 160669854
(3R)-N-tert-butyl-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide
CID 157201220
(3-oxo-4-phenylbutan-2-yl)carbamic acid
CID 67239937
3-amino-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 115748700
(2S)-2-[(2-phenylacetyl)amino]propanamide
CID 15719285
(2R)-2-[(2-phenylacetyl)amino]propanamide
CID 15719286
3-(methylamino)-1-phenylbutan-2-one
CID 116564854
3-amino-N-(1,1,1-trifluoro-3-phenylpropan-2-yl)butanamide;hydrochloride
CID 119801858
(3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 23630520
N-[4-(tert-butylamino)-4-oxobutan-2-yl]benzamide
CID 43053096
3-amino-5-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 6850716
3-amino-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5,5-dimethylhexanamide
CID 107863107

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-tert-butyl-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R)-3-amino-N-tert-butyl-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide;2,2,2-trifluoroacetic acid (CID 158067721) is (3R)-3-amino-N-tert-butyl-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R)-3-amino-N-tert-butyl-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R)-3-amino-N-tert-butyl-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide;2,2,2-trifluoroacetic acid is C[C@H](NC(=O)C[C@@H](N)CC(=O)NC(C)(C)C)C(=O)Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-3-amino-N-tert-butyl-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide;2,2,2-trifluoroacetic acid?
The InChIKey is SEGCEHFAWXODPU-NQQJLSKUSA-N. The full InChI is InChI=1S/C19H29N3O3.C2HF3O2/c1-13(16(23)10-14-8-6-5-7-9-14)21-17(24)11-15(20)12-18(25)22-19(2,3)4;3-2(4,5)1(6)7/h5-9,13,15H,10-12,20H2,1-4H3,(H,21,24)(H,22,25);(H,6,7)/t13-,15+;/m0./s1.
What are the key properties of (3R)-3-amino-N-tert-butyl-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide;2,2,2-trifluoroacetic acid?
(3R)-3-amino-N-tert-butyl-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide;2,2,2-trifluoroacetic acid has a molecular weight of 461.48 g/mol, XLogP of 1.96, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-tert-butyl-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158067721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).