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

C28H32Cl2N4O5 — CID 23647447

IUPAC(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2,2-dimethylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)C(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O
InChIInChI=1S/C28H32Cl2N4O5/c1-28(2,3)27(39)34-18-10-6-16(7-11-18)23(34)25(36)33-21(26(37)38)12-15-4-8-17(9-5-15)32-24(35)22-19(29)13-31-14-20(22)30/h4-5,8-9,13-14,16,18,21,23H,6-7,10-12H2,1-3H3,(H,32,35)(H,33,36)(H,37,38)/t16?,18?,21-,23-/m0/s1
InChIKeyOJNGDXHIQXVXSQ-GPGFFOLZSA-N
MW575.49 g/mol
LogP4.57
Rot. Bonds7

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

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2,2-dimethylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (PubChem CID 23647447) has the molecular formula C28H32Cl2N4O5 and a molecular weight of 575.49 g/mol. Its IUPAC name is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2,2-dimethylpropanoyl)-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-(2,2-dimethylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
PubChem CID23647447
Molecular FormulaC28H32Cl2N4O5
Molecular Weight575.49 g/mol
Exact Mass574.17
IUPAC Name(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2,2-dimethylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)C(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O
InChIInChI=1S/C28H32Cl2N4O5/c1-28(2,3)27(39)34-18-10-6-16(7-11-18)23(34)25(36)33-21(26(37)38)12-15-4-8-17(9-5-15)32-24(35)22-19(29)13-31-14-20(22)30/h4-5,8-9,13-14,16,18,21,23H,6-7,10-12H2,1-3H3,(H,32,35)(H,33,36)(H,37,38)/t16?,18?,21-,23-/m0/s1
InChIKeyOJNGDXHIQXVXSQ-GPGFFOLZSA-N
XLogP4.57
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.49
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2,2-dimethylpropanoyl)-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-(2,2-dimethylpropanoyl)-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-(2,2-dimethylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (CID 23647447) is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2,2-dimethylpropanoyl)-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-(2,2-dimethylpropanoyl)-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-(2,2-dimethylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is CC(C)(C)C(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2,2-dimethylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
The InChIKey is OJNGDXHIQXVXSQ-GPGFFOLZSA-N. The full InChI is InChI=1S/C28H32Cl2N4O5/c1-28(2,3)27(39)34-18-10-6-16(7-11-18)23(34)25(36)33-21(26(37)38)12-15-4-8-17(9-5-15)32-24(35)22-19(29)13-31-14-20(22)30/h4-5,8-9,13-14,16,18,21,23H,6-7,10-12H2,1-3H3,(H,32,35)(H,33,36)(H,37,38)/t16?,18?,21-,23-/m0/s1.
What are the key properties of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2,2-dimethylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2,2-dimethylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid has a molecular weight of 575.49 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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-(2,2-dimethylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23647447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).