(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]phenyl]propanoic acid

C26H26Cl2N4O4 — CID 59665343

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]phenyl]propanoic acid
SMILESCN1CCNc2nc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)ccc21
InChIInChI=1S/C26H26Cl2N4O4/c1-32-13-12-29-24-22(32)10-7-17(30-24)11-14-36-18-8-5-16(6-9-18)15-21(26(34)35)31-25(33)23-19(27)3-2-4-20(23)28/h2-10,21H,11-15H2,1H3,(H,29,30)(H,31,33)(H,34,35)/t21-/m0/s1
InChIKeyOEPVDEQVNNISKB-NRFANRHFSA-N
MW529.42 g/mol
LogP4.30
Rot. Bonds9

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]phenyl]propanoic acid (PubChem CID 59665343) has the molecular formula C26H26Cl2N4O4 and a molecular weight of 529.42 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]phenyl]propanoic acid
PubChem CID59665343
Molecular FormulaC26H26Cl2N4O4
Molecular Weight529.42 g/mol
Exact Mass528.13
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]phenyl]propanoic acid
SMILESCN1CCNc2nc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)ccc21
InChIInChI=1S/C26H26Cl2N4O4/c1-32-13-12-29-24-22(32)10-7-17(30-24)11-14-36-18-8-5-16(6-9-18)15-21(26(34)35)31-25(33)23-19(27)3-2-4-20(23)28/h2-10,21H,11-15H2,1H3,(H,29,30)(H,31,33)(H,34,35)/t21-/m0/s1
InChIKeyOEPVDEQVNNISKB-NRFANRHFSA-N
XLogP4.30
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.42
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]phenyl]propanoic acid (CID 59665343) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]phenyl]propanoic acid is CN1CCNc2nc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)ccc21.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is OEPVDEQVNNISKB-NRFANRHFSA-N. The full InChI is InChI=1S/C26H26Cl2N4O4/c1-32-13-12-29-24-22(32)10-7-17(30-24)11-14-36-18-8-5-16(6-9-18)15-21(26(34)35)31-25(33)23-19(27)3-2-4-20(23)28/h2-10,21H,11-15H2,1H3,(H,29,30)(H,31,33)(H,34,35)/t21-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 529.42 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 59665343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).