2-[[4-[N-[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]anilino]-4-oxobutanoyl]amino]-4-methylpentanoic acid

C31H43N3O5 — CID 67794239

IUPAC2-[[4-[N-[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]anilino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CCC(=O)N(CCN1CCC(C)(c2cccc(O)c2)C(C)C1)c1ccccc1)C(=O)O
InChIInChI=1S/C31H43N3O5/c1-22(2)19-27(30(38)39)32-28(36)13-14-29(37)34(25-10-6-5-7-11-25)18-17-33-16-15-31(4,23(3)21-33)24-9-8-12-26(35)20-24/h5-12,20,22-23,27,35H,13-19,21H2,1-4H3,(H,32,36)(H,38,39)
InChIKeyYILZILFZDQZJBT-UHFFFAOYSA-N
MW537.70 g/mol
LogP4.42
Rot. Bonds12

About 2-[[4-[N-[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]anilino]-4-oxobutanoyl]amino]-4-methylpentanoic acid

2-[[4-[N-[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]anilino]-4-oxobutanoyl]amino]-4-methylpentanoic acid (PubChem CID 67794239) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is 2-[[4-[N-[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]anilino]-4-oxobutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-[N-[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]anilino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
PubChem CID67794239
Molecular FormulaC31H43N3O5
Molecular Weight537.70 g/mol
Exact Mass537.32
IUPAC Name2-[[4-[N-[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]anilino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CCC(=O)N(CCN1CCC(C)(c2cccc(O)c2)C(C)C1)c1ccccc1)C(=O)O
InChIInChI=1S/C31H43N3O5/c1-22(2)19-27(30(38)39)32-28(36)13-14-29(37)34(25-10-6-5-7-11-25)18-17-33-16-15-31(4,23(3)21-33)24-9-8-12-26(35)20-24/h5-12,20,22-23,27,35H,13-19,21H2,1-4H3,(H,32,36)(H,38,39)
InChIKeyYILZILFZDQZJBT-UHFFFAOYSA-N
XLogP4.42
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.70
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[N-[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]anilino]-4-oxobutanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoylamino]pentanedioic acid
CID 50943207
2-[[4-[cyclohexyl-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 67794785
ethyl 5-[[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-5-methylhexan-3-yl]amino]-5-oxopentanoate
CID 57184815
2-[3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-methylamino]-3-phenylpropanoic acid
CID 57340771
3-[(3R,4S)-3,4-dimethyl-1-(5-methylhexyl)piperidin-4-yl]phenol
CID 18637244
4-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butan-2-one
CID 58583518
3-[1-[(3S)-3-hydroxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]phenol
CID 67562037
3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamide
CID 141106178
N'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]-N-methylpropanediamide
CID 57257206
3-[3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol
CID 19735901
3-[(3R,4S)-3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol
CID 18648607
3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol
CID 10382459

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[N-[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]anilino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[4-[N-[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]anilino]-4-oxobutanoyl]amino]-4-methylpentanoic acid (CID 67794239) is 2-[[4-[N-[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]anilino]-4-oxobutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[4-[N-[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]anilino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[4-[N-[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]anilino]-4-oxobutanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)CCC(=O)N(CCN1CCC(C)(c2cccc(O)c2)C(C)C1)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[4-[N-[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]anilino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is YILZILFZDQZJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-22(2)19-27(30(38)39)32-28(36)13-14-29(37)34(25-10-6-5-7-11-25)18-17-33-16-15-31(4,23(3)21-33)24-9-8-12-26(35)20-24/h5-12,20,22-23,27,35H,13-19,21H2,1-4H3,(H,32,36)(H,38,39).
What are the key properties of 2-[[4-[N-[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]anilino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
2-[[4-[N-[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]anilino]-4-oxobutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 537.70 g/mol, XLogP of 4.42, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[N-[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]anilino]-4-oxobutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 67794239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).