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

C32H31N5O3 — CID 69249229

IUPACN-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide
SMILESCCCCn1nc(-c2cc3ccccc3cn2)cc1-c1cccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)c1
InChIInChI=1S/C32H31N5O3/c1-2-3-15-37-30(19-28(36-37)27-18-22-7-4-5-8-25(22)20-34-27)23-9-6-10-24(17-23)32(40)35-29(31(33)39)16-21-11-13-26(38)14-12-21/h4-14,17-20,29,38H,2-3,15-16H2,1H3,(H2,33,39)(H,35,40)/t29-/m0/s1
InChIKeyHNZMVEGEHZJZCG-LJAQVGFWSA-N
MW533.63 g/mol
LogP5.10
Rot. Bonds10

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

N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide (PubChem CID 69249229) 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]-3-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide
PubChem CID69249229
Molecular FormulaC32H31N5O3
Molecular Weight533.63 g/mol
Exact Mass533.24
IUPAC NameN-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide
SMILESCCCCn1nc(-c2cc3ccccc3cn2)cc1-c1cccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)c1
InChIInChI=1S/C32H31N5O3/c1-2-3-15-37-30(19-28(36-37)27-18-22-7-4-5-8-25(22)20-34-27)23-9-6-10-24(17-23)32(40)35-29(31(33)39)16-21-11-13-26(38)14-12-21/h4-14,17-20,29,38H,2-3,15-16H2,1H3,(H2,33,39)(H,35,40)/t29-/m0/s1
InChIKeyHNZMVEGEHZJZCG-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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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide?
The IUPAC name of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide (CID 69249229) is N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(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]-3-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide?
The canonical SMILES for N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide is CCCCn1nc(-c2cc3ccccc3cn2)cc1-c1cccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)c1.
What is the InChIKey of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide?
The InChIKey is HNZMVEGEHZJZCG-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H31N5O3/c1-2-3-15-37-30(19-28(36-37)27-18-22-7-4-5-8-25(22)20-34-27)23-9-6-10-24(17-23)32(40)35-29(31(33)39)16-21-11-13-26(38)14-12-21/h4-14,17-20,29,38H,2-3,15-16H2,1H3,(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]-3-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide?
N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(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]-3-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide is sourced from PubChem (CID 69249229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).