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

C29H34Cl2N4O5 — CID 23647448

IUPAC(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3,3-dimethylbutanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)CC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O
InChIInChI=1S/C29H34Cl2N4O5/c1-29(2,3)13-23(36)35-19-10-6-17(7-11-19)25(35)27(38)34-22(28(39)40)12-16-4-8-18(9-5-16)33-26(37)24-20(30)14-32-15-21(24)31/h4-5,8-9,14-15,17,19,22,25H,6-7,10-13H2,1-3H3,(H,33,37)(H,34,38)(H,39,40)/t17?,19?,22-,25-/m0/s1
InChIKeyKPCIKOHZESDNEN-PMWYWMMXSA-N
MW589.52 g/mol
LogP4.96
Rot. Bonds8

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

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3,3-dimethylbutanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (PubChem CID 23647448) has the molecular formula C29H34Cl2N4O5 and a molecular weight of 589.52 g/mol. Its IUPAC name is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3,3-dimethylbutanoyl)-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-(3,3-dimethylbutanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
PubChem CID23647448
Molecular FormulaC29H34Cl2N4O5
Molecular Weight589.52 g/mol
Exact Mass588.19
IUPAC Name(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3,3-dimethylbutanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)CC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O
InChIInChI=1S/C29H34Cl2N4O5/c1-29(2,3)13-23(36)35-19-10-6-17(7-11-19)25(35)27(38)34-22(28(39)40)12-16-4-8-18(9-5-16)33-26(37)24-20(30)14-32-15-21(24)31/h4-5,8-9,14-15,17,19,22,25H,6-7,10-13H2,1-3H3,(H,33,37)(H,34,38)(H,39,40)/t17?,19?,22-,25-/m0/s1
InChIKeyKPCIKOHZESDNEN-PMWYWMMXSA-N
XLogP4.96
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.52
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3,3-dimethylbutanoyl)-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-(3,3-dimethylbutanoyl)-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-(3,3-dimethylbutanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (CID 23647448) is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3,3-dimethylbutanoyl)-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-(3,3-dimethylbutanoyl)-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-(3,3-dimethylbutanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is CC(C)(C)CC(=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-(3,3-dimethylbutanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
The InChIKey is KPCIKOHZESDNEN-PMWYWMMXSA-N. The full InChI is InChI=1S/C29H34Cl2N4O5/c1-29(2,3)13-23(36)35-19-10-6-17(7-11-19)25(35)27(38)34-22(28(39)40)12-16-4-8-18(9-5-16)33-26(37)24-20(30)14-32-15-21(24)31/h4-5,8-9,14-15,17,19,22,25H,6-7,10-13H2,1-3H3,(H,33,37)(H,34,38)(H,39,40)/t17?,19?,22-,25-/m0/s1.
What are the key properties of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3,3-dimethylbutanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3,3-dimethylbutanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid has a molecular weight of 589.52 g/mol, XLogP of 4.96, 8 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-(3,3-dimethylbutanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23647448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).