(2R)-4-[acetyl-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]amino]piperidine-2-carboxylic acid

C26H28Cl2N6O3 — CID 118589729

IUPAC(2R)-4-[acetyl-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]amino]piperidine-2-carboxylic acid
SMILESCC(=O)N(Cc1ccc(-c2cnc(N)c(NCc3c(Cl)cccc3Cl)n2)cc1)C1CCN[C@@H](C(=O)O)C1
InChIInChI=1S/C26H28Cl2N6O3/c1-15(35)34(18-9-10-30-22(11-18)26(36)37)14-16-5-7-17(8-6-16)23-13-31-24(29)25(33-23)32-12-19-20(27)3-2-4-21(19)28/h2-8,13,18,22,30H,9-12,14H2,1H3,(H2,29,31)(H,32,33)(H,36,37)/t18?,22-/m1/s1
InChIKeyWSDJDGIKWWBHHM-LMNIDFBRSA-N
MW543.46 g/mol
LogP4.20
Rot. Bonds8

About (2R)-4-[acetyl-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]amino]piperidine-2-carboxylic acid

(2R)-4-[acetyl-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]amino]piperidine-2-carboxylic acid (PubChem CID 118589729) has the molecular formula C26H28Cl2N6O3 and a molecular weight of 543.46 g/mol. Its IUPAC name is (2R)-4-[acetyl-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]amino]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-[acetyl-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]amino]piperidine-2-carboxylic acid
PubChem CID118589729
Molecular FormulaC26H28Cl2N6O3
Molecular Weight543.46 g/mol
Exact Mass542.16
IUPAC Name(2R)-4-[acetyl-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]amino]piperidine-2-carboxylic acid
SMILESCC(=O)N(Cc1ccc(-c2cnc(N)c(NCc3c(Cl)cccc3Cl)n2)cc1)C1CCN[C@@H](C(=O)O)C1
InChIInChI=1S/C26H28Cl2N6O3/c1-15(35)34(18-9-10-30-22(11-18)26(36)37)14-16-5-7-17(8-6-16)23-13-31-24(29)25(33-23)32-12-19-20(27)3-2-4-21(19)28/h2-8,13,18,22,30H,9-12,14H2,1H3,(H2,29,31)(H,32,33)(H,36,37)/t18?,22-/m1/s1
InChIKeyWSDJDGIKWWBHHM-LMNIDFBRSA-N
XLogP4.20
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.46
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[acetyl-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]amino]piperidine-2-carboxylic acid?
The IUPAC name of (2R)-4-[acetyl-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]amino]piperidine-2-carboxylic acid (CID 118589729) is (2R)-4-[acetyl-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]amino]piperidine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-[acetyl-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]amino]piperidine-2-carboxylic acid?
The canonical SMILES for (2R)-4-[acetyl-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]amino]piperidine-2-carboxylic acid is CC(=O)N(Cc1ccc(-c2cnc(N)c(NCc3c(Cl)cccc3Cl)n2)cc1)C1CCN[C@@H](C(=O)O)C1.
What is the InChIKey of (2R)-4-[acetyl-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]amino]piperidine-2-carboxylic acid?
The InChIKey is WSDJDGIKWWBHHM-LMNIDFBRSA-N. The full InChI is InChI=1S/C26H28Cl2N6O3/c1-15(35)34(18-9-10-30-22(11-18)26(36)37)14-16-5-7-17(8-6-16)23-13-31-24(29)25(33-23)32-12-19-20(27)3-2-4-21(19)28/h2-8,13,18,22,30H,9-12,14H2,1H3,(H2,29,31)(H,32,33)(H,36,37)/t18?,22-/m1/s1.
What are the key properties of (2R)-4-[acetyl-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]amino]piperidine-2-carboxylic acid?
(2R)-4-[acetyl-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]amino]piperidine-2-carboxylic acid has a molecular weight of 543.46 g/mol, XLogP of 4.20, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[acetyl-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]amino]piperidine-2-carboxylic acid is sourced from PubChem (CID 118589729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).