N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide

C32H31N5O3 — CID 69250187

IUPACN-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide
SMILESCCCCn1nc(-c2cc3ccccc3cn2)cc1-c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1
InChIInChI=1S/C32H31N5O3/c1-2-3-16-37-30(19-28(36-37)27-18-24-6-4-5-7-25(24)20-34-27)22-10-12-23(13-11-22)32(40)35-29(31(33)39)17-21-8-14-26(38)15-9-21/h4-15,18-20,29,38H,2-3,16-17H2,1H3,(H2,33,39)(H,35,40)/t29-/m0/s1
InChIKeyCJOJOYQRRPMMFM-LJAQVGFWSA-N
MW533.63 g/mol
LogP5.10
Rot. Bonds10

About N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide

N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide (PubChem CID 69250187) has the molecular formula C32H31N5O3 and a molecular weight of 533.63 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide
PubChem CID69250187
Molecular FormulaC32H31N5O3
Molecular Weight533.63 g/mol
Exact Mass533.24
IUPAC NameN-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide
SMILESCCCCn1nc(-c2cc3ccccc3cn2)cc1-c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1
InChIInChI=1S/C32H31N5O3/c1-2-3-16-37-30(19-28(36-37)27-18-24-6-4-5-7-25(24)20-34-27)22-10-12-23(13-11-22)32(40)35-29(31(33)39)17-21-8-14-26(38)15-9-21/h4-15,18-20,29,38H,2-3,16-17H2,1H3,(H2,33,39)(H,35,40)/t29-/m0/s1
InChIKeyCJOJOYQRRPMMFM-LJAQVGFWSA-N
XLogP5.10
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-butyl-3-(furan-2-yl)pyrazol-5-yl]benzamide
CID 22385829
1-N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-N-[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide
CID 102065478
N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-6-[1-(4-propan-2-ylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide;N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]pentanamide;N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide;N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-propan-2-ylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide
CID 158618701
N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide
CID 69250990
butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 101068161
N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-5-(1-butyl-3-quinolin-6-ylpyrazol-5-yl)pentanamide
CID 22385800
N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[methyl(propyl)amino]benzamide
CID 95286959
N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-methyl-1-benzofuran-7-carboxamide
CID 77094303
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-(5-chlorothiophen-2-yl)pyridine-3-carboxamide
CID 54760592
1-N,4-N-bis[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide
CID 102065474
methyl 2-[(3-hydroxynaphthalene-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 69207158
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide?
The IUPAC name of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide (CID 69250187) is N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide?
The canonical SMILES for N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide is CCCCn1nc(-c2cc3ccccc3cn2)cc1-c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1.
What is the InChIKey of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide?
The InChIKey is CJOJOYQRRPMMFM-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H31N5O3/c1-2-3-16-37-30(19-28(36-37)27-18-24-6-4-5-7-25(24)20-34-27)22-10-12-23(13-11-22)32(40)35-29(31(33)39)17-21-8-14-26(38)15-9-21/h4-15,18-20,29,38H,2-3,16-17H2,1H3,(H2,33,39)(H,35,40)/t29-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide?
N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide has a molecular weight of 533.63 g/mol, XLogP of 5.10, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide is sourced from PubChem (CID 69250187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).