N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-butyl-3-(furan-2-yl)pyrazol-5-yl]benzamide

C27H28N4O4 — CID 22385829

IUPACN-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-butyl-3-(furan-2-yl)pyrazol-5-yl]benzamide
SMILESCCCCn1nc(-c2ccco2)cc1-c1ccc(C(=O)NC(=O)C(N)Cc2ccc(O)cc2)cc1
InChIInChI=1S/C27H28N4O4/c1-2-3-14-31-24(17-23(30-31)25-5-4-15-35-25)19-8-10-20(11-9-19)26(33)29-27(34)22(28)16-18-6-12-21(32)13-7-18/h4-13,15,17,22,32H,2-3,14,16,28H2,1H3,(H,29,33,34)
InChIKeyXTNHXSDSWCROLX-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.14
Rot. Bonds9

About N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-butyl-3-(furan-2-yl)pyrazol-5-yl]benzamide

N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-butyl-3-(furan-2-yl)pyrazol-5-yl]benzamide (PubChem CID 22385829) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-butyl-3-(furan-2-yl)pyrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-butyl-3-(furan-2-yl)pyrazol-5-yl]benzamide
PubChem CID22385829
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC NameN-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-butyl-3-(furan-2-yl)pyrazol-5-yl]benzamide
SMILESCCCCn1nc(-c2ccco2)cc1-c1ccc(C(=O)NC(=O)C(N)Cc2ccc(O)cc2)cc1
InChIInChI=1S/C27H28N4O4/c1-2-3-14-31-24(17-23(30-31)25-5-4-15-35-25)19-8-10-20(11-9-19)26(33)29-27(34)22(28)16-18-6-12-21(32)13-7-18/h4-13,15,17,22,32H,2-3,14,16,28H2,1H3,(H,29,33,34)
InChIKeyXTNHXSDSWCROLX-UHFFFAOYSA-N
XLogP4.14
TPSA123.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide
CID 69250187
N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide
CID 69249098
N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-5-(1-butyl-3-quinolin-6-ylpyrazol-5-yl)pentanamide
CID 22385800
(2S)-2-amino-3-(4-hydroxyphenyl)-N-octan-4-ylpropanamide
CID 106025742
N-butan-2-yl-3-(furan-2-yl)-1-methylpyrazole-5-carboxamide
CID 42656738
(2S)-2-amino-N-(2-ethylphenyl)-3-(4-hydroxyphenyl)propanamide
CID 61149131
ethyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
CID 76905411
(2R)-2-amino-3-(4-hydroxyphenyl)-N-(2-methylpyrazol-3-yl)propanamide
CID 104905050
(2R)-2-amino-3-(4-hydroxyphenyl)-N-(2-pyrrol-1-ylethyl)propanamide
CID 106391024
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(1-methylpyrazol-4-yl)propanamide
CID 61156101
diethyl 2-[[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propanedioate
CID 55513345
furan-2-yl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 90119639

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-butyl-3-(furan-2-yl)pyrazol-5-yl]benzamide?
The IUPAC name of N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-butyl-3-(furan-2-yl)pyrazol-5-yl]benzamide (CID 22385829) is N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-butyl-3-(furan-2-yl)pyrazol-5-yl]benzamide.
What is the SMILES notation for N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-butyl-3-(furan-2-yl)pyrazol-5-yl]benzamide?
The canonical SMILES for N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-butyl-3-(furan-2-yl)pyrazol-5-yl]benzamide is CCCCn1nc(-c2ccco2)cc1-c1ccc(C(=O)NC(=O)C(N)Cc2ccc(O)cc2)cc1.
What is the InChIKey of N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-butyl-3-(furan-2-yl)pyrazol-5-yl]benzamide?
The InChIKey is XTNHXSDSWCROLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-2-3-14-31-24(17-23(30-31)25-5-4-15-35-25)19-8-10-20(11-9-19)26(33)29-27(34)22(28)16-18-6-12-21(32)13-7-18/h4-13,15,17,22,32H,2-3,14,16,28H2,1H3,(H,29,33,34).
What are the key properties of N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-butyl-3-(furan-2-yl)pyrazol-5-yl]benzamide?
N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-butyl-3-(furan-2-yl)pyrazol-5-yl]benzamide has a molecular weight of 472.55 g/mol, XLogP of 4.14, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-butyl-3-(furan-2-yl)pyrazol-5-yl]benzamide is sourced from PubChem (CID 22385829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).