(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-hydroxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid

C26H28Cl2N4O6 — CID 23647455

IUPAC(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-hydroxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2C3CCC(CC3)N2C(=O)CCO)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H28Cl2N4O6/c27-18-12-29-13-19(28)22(18)24(35)30-16-5-1-14(2-6-16)11-20(26(37)38)31-25(36)23-15-3-7-17(8-4-15)32(23)21(34)9-10-33/h1-2,5-6,12-13,15,17,20,23,33H,3-4,7-11H2,(H,30,35)(H,31,36)(H,37,38)/t15?,17?,20-,23-/m0/s1
InChIKeyJTMFZIGLPIESBC-RIYPLTIVSA-N
MW563.44 g/mol
LogP2.90
Rot. Bonds9

About (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-hydroxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-hydroxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (PubChem CID 23647455) has the molecular formula C26H28Cl2N4O6 and a molecular weight of 563.44 g/mol. Its IUPAC name is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-hydroxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-hydroxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
PubChem CID23647455
Molecular FormulaC26H28Cl2N4O6
Molecular Weight563.44 g/mol
Exact Mass562.14
IUPAC Name(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-hydroxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2C3CCC(CC3)N2C(=O)CCO)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H28Cl2N4O6/c27-18-12-29-13-19(28)22(18)24(35)30-16-5-1-14(2-6-16)11-20(26(37)38)31-25(36)23-15-3-7-17(8-4-15)32(23)21(34)9-10-33/h1-2,5-6,12-13,15,17,20,23,33H,3-4,7-11H2,(H,30,35)(H,31,36)(H,37,38)/t15?,17?,20-,23-/m0/s1
InChIKeyJTMFZIGLPIESBC-RIYPLTIVSA-N
XLogP2.90
TPSA148.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.44
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-hydroxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-hydroxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-hydroxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (CID 23647455) is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-hydroxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-hydroxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-hydroxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2C3CCC(CC3)N2C(=O)CCO)C(=O)O)cc1)c1c(Cl)cncc1Cl.
What is the InChIKey of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-hydroxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
The InChIKey is JTMFZIGLPIESBC-RIYPLTIVSA-N. The full InChI is InChI=1S/C26H28Cl2N4O6/c27-18-12-29-13-19(28)22(18)24(35)30-16-5-1-14(2-6-16)11-20(26(37)38)31-25(36)23-15-3-7-17(8-4-15)32(23)21(34)9-10-33/h1-2,5-6,12-13,15,17,20,23,33H,3-4,7-11H2,(H,30,35)(H,31,36)(H,37,38)/t15?,17?,20-,23-/m0/s1.
What are the key properties of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-hydroxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-hydroxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid has a molecular weight of 563.44 g/mol, XLogP of 2.90, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-hydroxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23647455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).