3-amino-5-[3-ethyl-4-[1-[[3-(2-methylsulfanylethoxy)-4-phosphanylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-6-oxo-1H-pyrazine-2-carboxamide

C28H44N7O4PS — CID 143280633

IUPAC3-amino-5-[3-ethyl-4-[1-[[3-(2-methylsulfanylethoxy)-4-phosphanylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-6-oxo-1H-pyrazine-2-carboxamide
SMILESCCC1CN(c2nc(N)c(C(=O)NCCO)[nH]c2=O)CCN1C1CCN(Cc2ccc(P)c(OCCSC)c2)CC1
InChIInChI=1S/C28H44N7O4PS/c1-3-20-18-34(26-28(38)31-24(25(29)32-26)27(37)30-8-13-36)11-12-35(20)21-6-9-33(10-7-21)17-19-4-5-23(40)22(16-19)39-14-15-41-2/h4-5,16,20-21,36H,3,6-15,17-18,40H2,1-2H3,(H2,29,32)(H,30,37)(H,31,38)
InChIKeySKZPRPCBWYEJHI-UHFFFAOYSA-N
MW605.75 g/mol
LogP0.88
Rot. Bonds12

About 3-amino-5-[3-ethyl-4-[1-[[3-(2-methylsulfanylethoxy)-4-phosphanylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-6-oxo-1H-pyrazine-2-carboxamide

3-amino-5-[3-ethyl-4-[1-[[3-(2-methylsulfanylethoxy)-4-phosphanylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-6-oxo-1H-pyrazine-2-carboxamide (PubChem CID 143280633) has the molecular formula C28H44N7O4PS and a molecular weight of 605.75 g/mol. Its IUPAC name is 3-amino-5-[3-ethyl-4-[1-[[3-(2-methylsulfanylethoxy)-4-phosphanylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-6-oxo-1H-pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-[3-ethyl-4-[1-[[3-(2-methylsulfanylethoxy)-4-phosphanylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-6-oxo-1H-pyrazine-2-carboxamide
PubChem CID143280633
Molecular FormulaC28H44N7O4PS
Molecular Weight605.75 g/mol
Exact Mass605.29
IUPAC Name3-amino-5-[3-ethyl-4-[1-[[3-(2-methylsulfanylethoxy)-4-phosphanylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-6-oxo-1H-pyrazine-2-carboxamide
SMILESCCC1CN(c2nc(N)c(C(=O)NCCO)[nH]c2=O)CCN1C1CCN(Cc2ccc(P)c(OCCSC)c2)CC1
InChIInChI=1S/C28H44N7O4PS/c1-3-20-18-34(26-28(38)31-24(25(29)32-26)27(37)30-8-13-36)11-12-35(20)21-6-9-33(10-7-21)17-19-4-5-23(40)22(16-19)39-14-15-41-2/h4-5,16,20-21,36H,3,6-15,17-18,40H2,1-2H3,(H2,29,32)(H,30,37)(H,31,38)
InChIKeySKZPRPCBWYEJHI-UHFFFAOYSA-N
XLogP0.88
TPSA140.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.75
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[3-ethyl-4-[1-[[3-(2-methylsulfanylethoxy)-4-phosphanylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-6-oxo-1H-pyrazine-2-carboxamide?
The IUPAC name of 3-amino-5-[3-ethyl-4-[1-[[3-(2-methylsulfanylethoxy)-4-phosphanylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-6-oxo-1H-pyrazine-2-carboxamide (CID 143280633) is 3-amino-5-[3-ethyl-4-[1-[[3-(2-methylsulfanylethoxy)-4-phosphanylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-6-oxo-1H-pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-5-[3-ethyl-4-[1-[[3-(2-methylsulfanylethoxy)-4-phosphanylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-6-oxo-1H-pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-5-[3-ethyl-4-[1-[[3-(2-methylsulfanylethoxy)-4-phosphanylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-6-oxo-1H-pyrazine-2-carboxamide is CCC1CN(c2nc(N)c(C(=O)NCCO)[nH]c2=O)CCN1C1CCN(Cc2ccc(P)c(OCCSC)c2)CC1.
What is the InChIKey of 3-amino-5-[3-ethyl-4-[1-[[3-(2-methylsulfanylethoxy)-4-phosphanylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-6-oxo-1H-pyrazine-2-carboxamide?
The InChIKey is SKZPRPCBWYEJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N7O4PS/c1-3-20-18-34(26-28(38)31-24(25(29)32-26)27(37)30-8-13-36)11-12-35(20)21-6-9-33(10-7-21)17-19-4-5-23(40)22(16-19)39-14-15-41-2/h4-5,16,20-21,36H,3,6-15,17-18,40H2,1-2H3,(H2,29,32)(H,30,37)(H,31,38).
What are the key properties of 3-amino-5-[3-ethyl-4-[1-[[3-(2-methylsulfanylethoxy)-4-phosphanylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-6-oxo-1H-pyrazine-2-carboxamide?
3-amino-5-[3-ethyl-4-[1-[[3-(2-methylsulfanylethoxy)-4-phosphanylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-6-oxo-1H-pyrazine-2-carboxamide has a molecular weight of 605.75 g/mol, XLogP of 0.88, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[3-ethyl-4-[1-[[3-(2-methylsulfanylethoxy)-4-phosphanylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-6-oxo-1H-pyrazine-2-carboxamide is sourced from PubChem (CID 143280633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).