[4-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl acetate

C23H31N3O6 — CID 145262333

IUPAC[4-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)CCC(=O)N2CCC(C(C)=O)CC2)cc1
InChIInChI=1S/C23H31N3O6/c1-15(23(31)25-20-6-4-18(5-7-20)14-32-17(3)28)24-21(29)8-9-22(30)26-12-10-19(11-13-26)16(2)27/h4-7,15,19H,8-14H2,1-3H3,(H,24,29)(H,25,31)/t15-/m0/s1
InChIKeyYXZDRGKQXRNXLF-HNNXBMFYSA-N
MW445.52 g/mol
LogP1.80
Rot. Bonds9

About [4-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl acetate

[4-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl acetate (PubChem CID 145262333) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is [4-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
PubChem CID145262333
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Name[4-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)CCC(=O)N2CCC(C(C)=O)CC2)cc1
InChIInChI=1S/C23H31N3O6/c1-15(23(31)25-20-6-4-18(5-7-20)14-32-17(3)28)24-21(29)8-9-22(30)26-12-10-19(11-13-26)16(2)27/h4-7,15,19H,8-14H2,1-3H3,(H,24,29)(H,25,31)/t15-/m0/s1
InChIKeyYXZDRGKQXRNXLF-HNNXBMFYSA-N
XLogP1.80
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-N-[[4-[[(2S)-2-[[4-oxo-4-(4-propanoylpiperidin-1-yl)butanoyl]amino]propanoyl]amino]phenyl]methoxy]butanamide
CID 156518309
[4-[2-[(2-aminoacetyl)amino]propanoylamino]phenyl]methyl acetate
CID 178169223
1-[4-[[(2S)-3-methyl-1-[[(2S)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid
CID 131981793
[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 154959057
[4-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl acetate;ethane
CID 176999444
[4-[[(2S)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 126513673
[4-[[(2R)-2-[[2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 164924620
N-cycloundecyl-1-[4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxamide
CID 155297174
1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(3,3-dimethyl-2-oxobutyl)carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid
CID 131981777
1-[4-[[1-[[1-[4-(formamidooxymethyl)anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carbothioic S-acid
CID 144831676
[4-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]acetyl]amino]phenyl]methyl acetate;ethane
CID 178109922
(4S)-5-[4-(acetyloxymethyl)anilino]-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 175618127

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl acetate?
The IUPAC name of [4-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl acetate (CID 145262333) is [4-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl acetate.
What is the SMILES notation for [4-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl acetate?
The canonical SMILES for [4-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl acetate is CC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)CCC(=O)N2CCC(C(C)=O)CC2)cc1.
What is the InChIKey of [4-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl acetate?
The InChIKey is YXZDRGKQXRNXLF-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H31N3O6/c1-15(23(31)25-20-6-4-18(5-7-20)14-32-17(3)28)24-21(29)8-9-22(30)26-12-10-19(11-13-26)16(2)27/h4-7,15,19H,8-14H2,1-3H3,(H,24,29)(H,25,31)/t15-/m0/s1.
What are the key properties of [4-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl acetate?
[4-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl acetate has a molecular weight of 445.52 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl acetate is sourced from PubChem (CID 145262333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).