methyl 2-[2-[(2S)-2-(butylamino)-3-(4-hydroxyphenyl)propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

C26H39N3O7 — CID 70051178

IUPACmethyl 2-[2-[(2S)-2-(butylamino)-3-(4-hydroxyphenyl)propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCN[C@@H](Cc1ccc(O)cc1)C(=O)C1(CC(=O)OC)NCCN(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C26H39N3O7/c1-6-7-12-27-20(15-18-8-10-19(30)11-9-18)23(33)26(16-21(31)35-5)24(34)29(14-13-28-26)17-22(32)36-25(2,3)4/h8-11,20,27-28,30H,6-7,12-17H2,1-5H3/t20-,26?/m0/s1
InChIKeyXPSIXWUFPJELNF-DQUNLGLBSA-N
MW505.61 g/mol
LogP1.34
Rot. Bonds12

About methyl 2-[2-[(2S)-2-(butylamino)-3-(4-hydroxyphenyl)propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

methyl 2-[2-[(2S)-2-(butylamino)-3-(4-hydroxyphenyl)propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 70051178) has the molecular formula C26H39N3O7 and a molecular weight of 505.61 g/mol. Its IUPAC name is methyl 2-[2-[(2S)-2-(butylamino)-3-(4-hydroxyphenyl)propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2S)-2-(butylamino)-3-(4-hydroxyphenyl)propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
PubChem CID70051178
Molecular FormulaC26H39N3O7
Molecular Weight505.61 g/mol
Exact Mass505.28
IUPAC Namemethyl 2-[2-[(2S)-2-(butylamino)-3-(4-hydroxyphenyl)propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCN[C@@H](Cc1ccc(O)cc1)C(=O)C1(CC(=O)OC)NCCN(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C26H39N3O7/c1-6-7-12-27-20(15-18-8-10-19(30)11-9-18)23(33)26(16-21(31)35-5)24(34)29(14-13-28-26)17-22(32)36-25(2,3)4/h8-11,20,27-28,30H,6-7,12-17H2,1-5H3/t20-,26?/m0/s1
InChIKeyXPSIXWUFPJELNF-DQUNLGLBSA-N
XLogP1.34
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 2-[2-[(2S)-2-(butylamino)-3-(4-hydroxyphenyl)propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate with MolForge

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Related Compounds

tert-butyl 2-[3-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetate
CID 70057550
(2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 54571397
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 178183360
tert-butyl 2-(2-oxopiperazin-1-yl)acetate
CID 10584737
methyl 2-(10-oxo-1,9-diazaspiro[4.5]decan-9-yl)acetate
CID 73013471
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecylamino)propanoate
CID 11527754
tert-butyl 2-[[3-(4-hydroxyphenyl)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate
CID 90997982
tert-butyl N-[1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068740
tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18067960
tert-butyl 4-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 134355763
tert-butyl N-[1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18069025
(2S)-2-acetamido-N-butyl-3-(4-hydroxyphenyl)propanamide
CID 102031408

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2S)-2-(butylamino)-3-(4-hydroxyphenyl)propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[2-[(2S)-2-(butylamino)-3-(4-hydroxyphenyl)propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (CID 70051178) is methyl 2-[2-[(2S)-2-(butylamino)-3-(4-hydroxyphenyl)propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(2S)-2-(butylamino)-3-(4-hydroxyphenyl)propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[2-[(2S)-2-(butylamino)-3-(4-hydroxyphenyl)propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is CCCCN[C@@H](Cc1ccc(O)cc1)C(=O)C1(CC(=O)OC)NCCN(CC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of methyl 2-[2-[(2S)-2-(butylamino)-3-(4-hydroxyphenyl)propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is XPSIXWUFPJELNF-DQUNLGLBSA-N. The full InChI is InChI=1S/C26H39N3O7/c1-6-7-12-27-20(15-18-8-10-19(30)11-9-18)23(33)26(16-21(31)35-5)24(34)29(14-13-28-26)17-22(32)36-25(2,3)4/h8-11,20,27-28,30H,6-7,12-17H2,1-5H3/t20-,26?/m0/s1.
What are the key properties of methyl 2-[2-[(2S)-2-(butylamino)-3-(4-hydroxyphenyl)propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[2-[(2S)-2-(butylamino)-3-(4-hydroxyphenyl)propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 505.61 g/mol, XLogP of 1.34, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2S)-2-(butylamino)-3-(4-hydroxyphenyl)propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 70051178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).