N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(2-amino-3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide

C28H32N6O4 — CID 73347640

IUPACN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(2-amino-3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide
SMILESNC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccc(N2CCN(C(=O)C(N)Cc3ccccc3)CC2)nc1
InChIInChI=1S/C28H32N6O4/c29-23(16-19-4-2-1-3-5-19)28(38)34-14-12-33(13-15-34)25-11-8-21(18-31-25)27(37)32-24(26(30)36)17-20-6-9-22(35)10-7-20/h1-11,18,23-24,35H,12-17,29H2,(H2,30,36)(H,32,37)
InChIKeyQVYFFIIMINUESY-UHFFFAOYSA-N
MW516.60 g/mol
LogP0.83
Rot. Bonds9

About N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(2-amino-3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide

N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(2-amino-3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 73347640) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(2-amino-3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(2-amino-3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide
PubChem CID73347640
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC NameN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(2-amino-3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide
SMILESNC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccc(N2CCN(C(=O)C(N)Cc3ccccc3)CC2)nc1
InChIInChI=1S/C28H32N6O4/c29-23(16-19-4-2-1-3-5-19)28(38)34-14-12-33(13-15-34)25-11-8-21(18-31-25)27(37)32-24(26(30)36)17-20-6-9-22(35)10-7-20/h1-11,18,23-24,35H,12-17,29H2,(H2,30,36)(H,32,37)
InChIKeyQVYFFIIMINUESY-UHFFFAOYSA-N
XLogP0.83
TPSA154.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(2-amino-3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(2-amino-3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide (CID 73347640) is N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(2-amino-3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(2-amino-3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(2-amino-3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide is NC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccc(N2CCN(C(=O)C(N)Cc3ccccc3)CC2)nc1.
What is the InChIKey of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(2-amino-3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is QVYFFIIMINUESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4/c29-23(16-19-4-2-1-3-5-19)28(38)34-14-12-33(13-15-34)25-11-8-21(18-31-25)27(37)32-24(26(30)36)17-20-6-9-22(35)10-7-20/h1-11,18,23-24,35H,12-17,29H2,(H2,30,36)(H,32,37).
What are the key properties of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(2-amino-3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide?
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(2-amino-3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 0.83, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(2-amino-3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 73347640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).