N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-[(4-tert-butylphenyl)methyl]-3-quinolin-3-ylpyrazol-5-yl]benzamide

C39H37N5O3 — CID 69251852

IUPACN-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-[(4-tert-butylphenyl)methyl]-3-quinolin-3-ylpyrazol-5-yl]benzamide
SMILESCC(C)(C)c1ccc(Cn2nc(-c3cnc4ccccc4c3)cc2-c2cccc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)c2)cc1
InChIInChI=1S/C39H37N5O3/c1-39(2,3)31-15-11-26(12-16-31)24-44-36(22-34(43-44)30-20-27-7-4-5-10-33(27)41-23-30)28-8-6-9-29(21-28)38(47)42-35(37(40)46)19-25-13-17-32(45)18-14-25/h4-18,20-23,35,45H,19,24H2,1-3H3,(H2,40,46)(H,42,47)/t35-/m0/s1
InChIKeyWVYNRUVYPVIPOC-DHUJRADRSA-N
MW623.76 g/mol
LogP6.64
Rot. Bonds9

About N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-[(4-tert-butylphenyl)methyl]-3-quinolin-3-ylpyrazol-5-yl]benzamide

N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-[(4-tert-butylphenyl)methyl]-3-quinolin-3-ylpyrazol-5-yl]benzamide (PubChem CID 69251852) has the molecular formula C39H37N5O3 and a molecular weight of 623.76 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-[(4-tert-butylphenyl)methyl]-3-quinolin-3-ylpyrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-[(4-tert-butylphenyl)methyl]-3-quinolin-3-ylpyrazol-5-yl]benzamide
PubChem CID69251852
Molecular FormulaC39H37N5O3
Molecular Weight623.76 g/mol
Exact Mass623.29
IUPAC NameN-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-[(4-tert-butylphenyl)methyl]-3-quinolin-3-ylpyrazol-5-yl]benzamide
SMILESCC(C)(C)c1ccc(Cn2nc(-c3cnc4ccccc4c3)cc2-c2cccc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)c2)cc1
InChIInChI=1S/C39H37N5O3/c1-39(2,3)31-15-11-26(12-16-31)24-44-36(22-34(43-44)30-20-27-7-4-5-10-33(27)41-23-30)28-8-6-9-29(21-28)38(47)42-35(37(40)46)19-25-13-17-32(45)18-14-25/h4-18,20-23,35,45H,19,24H2,1-3H3,(H2,40,46)(H,42,47)/t35-/m0/s1
InChIKeyWVYNRUVYPVIPOC-DHUJRADRSA-N
XLogP6.64
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.76
LogP ≤ 56.64
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-[(4-tert-butylphenyl)methyl]-3-quinolin-3-ylpyrazol-5-yl]benzamide?
The IUPAC name of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-[(4-tert-butylphenyl)methyl]-3-quinolin-3-ylpyrazol-5-yl]benzamide (CID 69251852) is N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-[(4-tert-butylphenyl)methyl]-3-quinolin-3-ylpyrazol-5-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-[(4-tert-butylphenyl)methyl]-3-quinolin-3-ylpyrazol-5-yl]benzamide?
The canonical SMILES for N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-[(4-tert-butylphenyl)methyl]-3-quinolin-3-ylpyrazol-5-yl]benzamide is CC(C)(C)c1ccc(Cn2nc(-c3cnc4ccccc4c3)cc2-c2cccc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)c2)cc1.
What is the InChIKey of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-[(4-tert-butylphenyl)methyl]-3-quinolin-3-ylpyrazol-5-yl]benzamide?
The InChIKey is WVYNRUVYPVIPOC-DHUJRADRSA-N. The full InChI is InChI=1S/C39H37N5O3/c1-39(2,3)31-15-11-26(12-16-31)24-44-36(22-34(43-44)30-20-27-7-4-5-10-33(27)41-23-30)28-8-6-9-29(21-28)38(47)42-35(37(40)46)19-25-13-17-32(45)18-14-25/h4-18,20-23,35,45H,19,24H2,1-3H3,(H2,40,46)(H,42,47)/t35-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-[(4-tert-butylphenyl)methyl]-3-quinolin-3-ylpyrazol-5-yl]benzamide?
N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-[(4-tert-butylphenyl)methyl]-3-quinolin-3-ylpyrazol-5-yl]benzamide has a molecular weight of 623.76 g/mol, XLogP of 6.64, 9 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-[(4-tert-butylphenyl)methyl]-3-quinolin-3-ylpyrazol-5-yl]benzamide is sourced from PubChem (CID 69251852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).