[2-(benzylamino)-2-oxoethyl] 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetate

C34H41N3O5 — CID 10210102

IUPAC[2-(benzylamino)-2-oxoethyl] 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetate
SMILESCC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)OCC(=O)NCc2ccccc2)CCC1(C)c1cccc(O)c1
InChIInChI=1S/C34H41N3O5/c1-25-22-37(17-16-34(25,2)29-14-9-15-30(38)19-29)23-28(18-26-10-5-3-6-11-26)33(41)36-21-32(40)42-24-31(39)35-20-27-12-7-4-8-13-27/h3-15,19,25,28,38H,16-18,20-24H2,1-2H3,(H,35,39)(H,36,41)
InChIKeyXZNPHDUIKACNSJ-UHFFFAOYSA-N
MW571.72 g/mol
LogP3.83
Rot. Bonds12

About [2-(benzylamino)-2-oxoethyl] 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetate

[2-(benzylamino)-2-oxoethyl] 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetate (PubChem CID 10210102) has the molecular formula C34H41N3O5 and a molecular weight of 571.72 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetate
PubChem CID10210102
Molecular FormulaC34H41N3O5
Molecular Weight571.72 g/mol
Exact Mass571.30
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetate
SMILESCC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)OCC(=O)NCc2ccccc2)CCC1(C)c1cccc(O)c1
InChIInChI=1S/C34H41N3O5/c1-25-22-37(17-16-34(25,2)29-14-9-15-30(38)19-29)23-28(18-26-10-5-3-6-11-26)33(41)36-21-32(40)42-24-31(39)35-20-27-12-7-4-8-13-27/h3-15,19,25,28,38H,16-18,20-24H2,1-2H3,(H,35,39)(H,36,41)
InChIKeyXZNPHDUIKACNSJ-UHFFFAOYSA-N
XLogP3.83
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.72
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-(benzylamino)-2-oxoethyl] 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-benzyl-N-[2-(benzylamino)-2-oxoethyl]-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butanamide
CID 11168505
2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-N-[2-oxo-2-(propylamino)ethyl]propanamide;hydrate;hydrochloride
CID 67690460
methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 68777820
ethyl 2-[[3-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-oxobutyl]amino]acetate
CID 67690480
ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 10408394
2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride
CID 67690489
(5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid
CID 158625894
3-[(3R,4R)-1-[(2S)-2-carboxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid
CID 59730473
2-[[(2R)-2-benzyl-3-[(3S,4S)-3,4-dimethyl-4-(3-sulfooxyphenyl)piperidin-1-yl]propanoyl]amino]acetic acid
CID 124784396
3-[1-(2-amino-3-phenylpropyl)-3,4-dimethylpiperidin-4-yl]phenol
CID 19735846
2-methylpropyl 2-[[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-phenylpropanoyl]amino]acetate
CID 10226885
3-[[4-(3-aminophenyl)-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one
CID 76754485

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetate (CID 10210102) is [2-(benzylamino)-2-oxoethyl] 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetate is CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)OCC(=O)NCc2ccccc2)CCC1(C)c1cccc(O)c1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetate?
The InChIKey is XZNPHDUIKACNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O5/c1-25-22-37(17-16-34(25,2)29-14-9-15-30(38)19-29)23-28(18-26-10-5-3-6-11-26)33(41)36-21-32(40)42-24-31(39)35-20-27-12-7-4-8-13-27/h3-15,19,25,28,38H,16-18,20-24H2,1-2H3,(H,35,39)(H,36,41).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetate?
[2-(benzylamino)-2-oxoethyl] 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetate has a molecular weight of 571.72 g/mol, XLogP of 3.83, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetate is sourced from PubChem (CID 10210102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).