2-[3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]propanoylamino]-3-methyl-N-(3-oxobutan-2-yl)butanamide

C26H34N2O4 — CID 123742488

IUPAC2-[3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]propanoylamino]-3-methyl-N-(3-oxobutan-2-yl)butanamide
SMILESCC(=O)C(C)NC(=O)C(NC(=O)CCc1ccc(-c2cccc(C(C)O)c2)cc1)C(C)C
InChIInChI=1S/C26H34N2O4/c1-16(2)25(26(32)27-17(3)18(4)29)28-24(31)14-11-20-9-12-21(13-10-20)23-8-6-7-22(15-23)19(5)30/h6-10,12-13,15-17,19,25,30H,11,14H2,1-5H3,(H,27,32)(H,28,31)
InChIKeyPDNJQYGVNNBUJT-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.57
Rot. Bonds10

About 2-[3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]propanoylamino]-3-methyl-N-(3-oxobutan-2-yl)butanamide

2-[3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]propanoylamino]-3-methyl-N-(3-oxobutan-2-yl)butanamide (PubChem CID 123742488) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-[3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]propanoylamino]-3-methyl-N-(3-oxobutan-2-yl)butanamide.

Molecular Properties

Compound Name2-[3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]propanoylamino]-3-methyl-N-(3-oxobutan-2-yl)butanamide
PubChem CID123742488
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name2-[3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]propanoylamino]-3-methyl-N-(3-oxobutan-2-yl)butanamide
SMILESCC(=O)C(C)NC(=O)C(NC(=O)CCc1ccc(-c2cccc(C(C)O)c2)cc1)C(C)C
InChIInChI=1S/C26H34N2O4/c1-16(2)25(26(32)27-17(3)18(4)29)28-24(31)14-11-20-9-12-21(13-10-20)23-8-6-7-22(15-23)19(5)30/h6-10,12-13,15-17,19,25,30H,11,14H2,1-5H3,(H,27,32)(H,28,31)
InChIKeyPDNJQYGVNNBUJT-UHFFFAOYSA-N
XLogP3.57
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[[2-[[2-[4-[3-(1-hydroxyethyl)phenyl]phenoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123393415
[(2S)-2-[3-[4-[3-[(1R)-1-hydroxyethyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]-dimethyl-[(2S)-1-oxo-1-[(3S)-3-(2,2,2-trichloroethoxycarbonyl)diazinan-1-yl]propan-2-yl]azanium
CID 163854914
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[3-[5-[3-(1-hydroxyethyl)phenyl]-2-pyridinyl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 126629927
3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-7-phenylheptanoic acid
CID 70045653
(1R)-1-[3-[3-[(1R)-1-hydroxyethyl]phenyl]phenyl]ethanol
CID 15321486
(4S,7R)-7-acetyl-4-[3-[4-[3-(hydroxymethyl)phenyl]phenyl]propanoylamino]-5-oxodecanedioic acid
CID 159460749
2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid
CID 119348409
3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]propanoic acid
CID 123194138
3-[5-[3-(1-hydroxyethyl)phenyl]-2-pyridinyl]propanoic acid
CID 123808684
5,5-difluoro-4-hydroxy-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-8-phenyloctanoic acid
CID 151264085
4-oxo-3-(3-phenylpropanoylamino)pentanoic acid
CID 22339955
3-(4-methoxyphenyl)-N-[(1S)-1-(3-pyridin-3-ylphenyl)ethyl]propanamide
CID 58739189

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]propanoylamino]-3-methyl-N-(3-oxobutan-2-yl)butanamide?
The IUPAC name of 2-[3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]propanoylamino]-3-methyl-N-(3-oxobutan-2-yl)butanamide (CID 123742488) is 2-[3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]propanoylamino]-3-methyl-N-(3-oxobutan-2-yl)butanamide.
What is the SMILES notation for 2-[3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]propanoylamino]-3-methyl-N-(3-oxobutan-2-yl)butanamide?
The canonical SMILES for 2-[3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]propanoylamino]-3-methyl-N-(3-oxobutan-2-yl)butanamide is CC(=O)C(C)NC(=O)C(NC(=O)CCc1ccc(-c2cccc(C(C)O)c2)cc1)C(C)C.
What is the InChIKey of 2-[3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]propanoylamino]-3-methyl-N-(3-oxobutan-2-yl)butanamide?
The InChIKey is PDNJQYGVNNBUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-16(2)25(26(32)27-17(3)18(4)29)28-24(31)14-11-20-9-12-21(13-10-20)23-8-6-7-22(15-23)19(5)30/h6-10,12-13,15-17,19,25,30H,11,14H2,1-5H3,(H,27,32)(H,28,31).
What are the key properties of 2-[3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]propanoylamino]-3-methyl-N-(3-oxobutan-2-yl)butanamide?
2-[3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]propanoylamino]-3-methyl-N-(3-oxobutan-2-yl)butanamide has a molecular weight of 438.57 g/mol, XLogP of 3.57, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]propanoylamino]-3-methyl-N-(3-oxobutan-2-yl)butanamide is sourced from PubChem (CID 123742488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).