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

C29H36Cl2N4O4 — CID 23647477

IUPAC(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)CCN1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O
InChIInChI=1S/C29H36Cl2N4O4/c1-29(2,3)12-13-35-20-10-6-18(7-11-20)25(35)27(37)34-23(28(38)39)14-17-4-8-19(9-5-17)33-26(36)24-21(30)15-32-16-22(24)31/h4-5,8-9,15-16,18,20,23,25H,6-7,10-14H2,1-3H3,(H,33,36)(H,34,37)(H,38,39)/t18?,20?,23-,25-/m0/s1
InChIKeySIMPFFQSXYBTRS-IONOCQSUSA-N
MW575.54 g/mol
LogP5.43
Rot. Bonds9

About (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3,3-dimethylbutyl)-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-dimethylbutyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (PubChem CID 23647477) has the molecular formula C29H36Cl2N4O4 and a molecular weight of 575.54 g/mol. Its IUPAC name is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3,3-dimethylbutyl)-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-dimethylbutyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
PubChem CID23647477
Molecular FormulaC29H36Cl2N4O4
Molecular Weight575.54 g/mol
Exact Mass574.21
IUPAC Name(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)CCN1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O
InChIInChI=1S/C29H36Cl2N4O4/c1-29(2,3)12-13-35-20-10-6-18(7-11-20)25(35)27(37)34-23(28(38)39)14-17-4-8-19(9-5-17)33-26(36)24-21(30)15-32-16-22(24)31/h4-5,8-9,15-16,18,20,23,25H,6-7,10-14H2,1-3H3,(H,33,36)(H,34,37)(H,38,39)/t18?,20?,23-,25-/m0/s1
InChIKeySIMPFFQSXYBTRS-IONOCQSUSA-N
XLogP5.43
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.54
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3,3-dimethylbutyl)-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-dimethylbutyl)-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-dimethylbutyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (CID 23647477) is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3,3-dimethylbutyl)-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-dimethylbutyl)-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-dimethylbutyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is CC(C)(C)CCN1C2CCC(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-dimethylbutyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
The InChIKey is SIMPFFQSXYBTRS-IONOCQSUSA-N. The full InChI is InChI=1S/C29H36Cl2N4O4/c1-29(2,3)12-13-35-20-10-6-18(7-11-20)25(35)27(37)34-23(28(38)39)14-17-4-8-19(9-5-17)33-26(36)24-21(30)15-32-16-22(24)31/h4-5,8-9,15-16,18,20,23,25H,6-7,10-14H2,1-3H3,(H,33,36)(H,34,37)(H,38,39)/t18?,20?,23-,25-/m0/s1.
What are the key properties of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3,3-dimethylbutyl)-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-dimethylbutyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid has a molecular weight of 575.54 g/mol, XLogP of 5.43, 9 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-dimethylbutyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23647477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).