(3S)-7-amino-N-tert-butyl-6-methyl-4-oxo-3-(3-phenylpropanoylamino)heptanamide;2,2,2-trifluoroacetic acid

C23H34F3N3O5 — CID 160669854

IUPAC(3S)-7-amino-N-tert-butyl-6-methyl-4-oxo-3-(3-phenylpropanoylamino)heptanamide;2,2,2-trifluoroacetic acid
SMILESCC(CN)CC(=O)[C@H](CC(=O)NC(C)(C)C)NC(=O)CCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H33N3O3.C2HF3O2/c1-15(14-22)12-18(25)17(13-20(27)24-21(2,3)4)23-19(26)11-10-16-8-6-5-7-9-16;3-2(4,5)1(6)7/h5-9,15,17H,10-14,22H2,1-4H3,(H,23,26)(H,24,27);(H,6,7)/t15?,17-;/m0./s1
InChIKeyDPVQDFIVISINFU-RAOUYDSVSA-N
MW489.54 g/mol
LogP2.60
Rot. Bonds10

About (3S)-7-amino-N-tert-butyl-6-methyl-4-oxo-3-(3-phenylpropanoylamino)heptanamide;2,2,2-trifluoroacetic acid

(3S)-7-amino-N-tert-butyl-6-methyl-4-oxo-3-(3-phenylpropanoylamino)heptanamide;2,2,2-trifluoroacetic acid (PubChem CID 160669854) has the molecular formula C23H34F3N3O5 and a molecular weight of 489.54 g/mol. Its IUPAC name is (3S)-7-amino-N-tert-butyl-6-methyl-4-oxo-3-(3-phenylpropanoylamino)heptanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-7-amino-N-tert-butyl-6-methyl-4-oxo-3-(3-phenylpropanoylamino)heptanamide;2,2,2-trifluoroacetic acid
PubChem CID160669854
Molecular FormulaC23H34F3N3O5
Molecular Weight489.54 g/mol
Exact Mass489.25
IUPAC Name(3S)-7-amino-N-tert-butyl-6-methyl-4-oxo-3-(3-phenylpropanoylamino)heptanamide;2,2,2-trifluoroacetic acid
SMILESCC(CN)CC(=O)[C@H](CC(=O)NC(C)(C)C)NC(=O)CCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H33N3O3.C2HF3O2/c1-15(14-22)12-18(25)17(13-20(27)24-21(2,3)4)23-19(26)11-10-16-8-6-5-7-9-16;3-2(4,5)1(6)7/h5-9,15,17H,10-14,22H2,1-4H3,(H,23,26)(H,24,27);(H,6,7)/t15?,17-;/m0./s1
InChIKeyDPVQDFIVISINFU-RAOUYDSVSA-N
XLogP2.60
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N'-tert-butyl-2-(3-phenylpropanoylamino)pentanediamide
CID 118234452
N-tert-butyl-4-(3-phenylpropanoylamino)pentanamide
CID 145021408
(3R)-3-amino-N-tert-butyl-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide;2,2,2-trifluoroacetic acid
CID 158067721
6-amino-5-methyl-1-phenylhexan-3-one
CID 116596581
N'-tert-butyl-N-[1-[(3-phenylbenzoyl)amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
CID 129048005
4-amino-N-tert-butyl-3-methylbutanamide
CID 81071972
(2S)-N'-tert-butyl-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[(3-phenylphenyl)methylamino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
CID 118234296
2-[(5-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid
CID 82012634
tert-butyl N-[(5S)-8-(tert-butylamino)-4,8-dioxo-5-(3-phenylpropanoylamino)octyl]carbamate
CID 158606646
4-oxo-3-(3-phenylpropanoylamino)pentanoic acid
CID 22339955
methyl (2R)-2-(3-phenylpropanoylamino)-3-(trifluoromethylsulfonyl)propanoate
CID 101227987
(2R)-2-(3-phenylpropanoylamino)butanedioic acid
CID 59098389

Frequently Asked Questions

What is the IUPAC name of (3S)-7-amino-N-tert-butyl-6-methyl-4-oxo-3-(3-phenylpropanoylamino)heptanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-7-amino-N-tert-butyl-6-methyl-4-oxo-3-(3-phenylpropanoylamino)heptanamide;2,2,2-trifluoroacetic acid (CID 160669854) is (3S)-7-amino-N-tert-butyl-6-methyl-4-oxo-3-(3-phenylpropanoylamino)heptanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-7-amino-N-tert-butyl-6-methyl-4-oxo-3-(3-phenylpropanoylamino)heptanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-7-amino-N-tert-butyl-6-methyl-4-oxo-3-(3-phenylpropanoylamino)heptanamide;2,2,2-trifluoroacetic acid is CC(CN)CC(=O)[C@H](CC(=O)NC(C)(C)C)NC(=O)CCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-7-amino-N-tert-butyl-6-methyl-4-oxo-3-(3-phenylpropanoylamino)heptanamide;2,2,2-trifluoroacetic acid?
The InChIKey is DPVQDFIVISINFU-RAOUYDSVSA-N. The full InChI is InChI=1S/C21H33N3O3.C2HF3O2/c1-15(14-22)12-18(25)17(13-20(27)24-21(2,3)4)23-19(26)11-10-16-8-6-5-7-9-16;3-2(4,5)1(6)7/h5-9,15,17H,10-14,22H2,1-4H3,(H,23,26)(H,24,27);(H,6,7)/t15?,17-;/m0./s1.
What are the key properties of (3S)-7-amino-N-tert-butyl-6-methyl-4-oxo-3-(3-phenylpropanoylamino)heptanamide;2,2,2-trifluoroacetic acid?
(3S)-7-amino-N-tert-butyl-6-methyl-4-oxo-3-(3-phenylpropanoylamino)heptanamide;2,2,2-trifluoroacetic acid has a molecular weight of 489.54 g/mol, XLogP of 2.60, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-amino-N-tert-butyl-6-methyl-4-oxo-3-(3-phenylpropanoylamino)heptanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160669854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).