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

C30H27Cl2FN4O5 — CID 23647458

IUPAC(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2-fluorobenzoyl)-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)c2ccccc2F)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C30H27Cl2FN4O5/c31-21-14-34-15-22(32)25(21)27(38)35-18-9-5-16(6-10-18)13-24(30(41)42)36-28(39)26-17-7-11-19(12-8-17)37(26)29(40)20-3-1-2-4-23(20)33/h1-6,9-10,14-15,17,19,24,26H,7-8,11-13H2,(H,35,38)(H,36,39)(H,41,42)/t17?,19?,24-,26-/m0/s1
InChIKeyQVQHDTZFCUQCJL-GMOLDVIZSA-N
MW613.47 g/mol
LogP4.98
Rot. Bonds8

About (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2-fluorobenzoyl)-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-fluorobenzoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (PubChem CID 23647458) has the molecular formula C30H27Cl2FN4O5 and a molecular weight of 613.47 g/mol. Its IUPAC name is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2-fluorobenzoyl)-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-fluorobenzoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
PubChem CID23647458
Molecular FormulaC30H27Cl2FN4O5
Molecular Weight613.47 g/mol
Exact Mass612.13
IUPAC Name(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2-fluorobenzoyl)-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)c2ccccc2F)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C30H27Cl2FN4O5/c31-21-14-34-15-22(32)25(21)27(38)35-18-9-5-16(6-10-18)13-24(30(41)42)36-28(39)26-17-7-11-19(12-8-17)37(26)29(40)20-3-1-2-4-23(20)33/h1-6,9-10,14-15,17,19,24,26H,7-8,11-13H2,(H,35,38)(H,36,39)(H,41,42)/t17?,19?,24-,26-/m0/s1
InChIKeyQVQHDTZFCUQCJL-GMOLDVIZSA-N
XLogP4.98
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.47
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2-fluorobenzoyl)-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-fluorobenzoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (CID 23647458) is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2-fluorobenzoyl)-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-fluorobenzoyl)-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-fluorobenzoyl)-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)c2ccccc2F)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-(2-fluorobenzoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
The InChIKey is QVQHDTZFCUQCJL-GMOLDVIZSA-N. The full InChI is InChI=1S/C30H27Cl2FN4O5/c31-21-14-34-15-22(32)25(21)27(38)35-18-9-5-16(6-10-18)13-24(30(41)42)36-28(39)26-17-7-11-19(12-8-17)37(26)29(40)20-3-1-2-4-23(20)33/h1-6,9-10,14-15,17,19,24,26H,7-8,11-13H2,(H,35,38)(H,36,39)(H,41,42)/t17?,19?,24-,26-/m0/s1.
What are the key properties of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2-fluorobenzoyl)-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-fluorobenzoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid has a molecular weight of 613.47 g/mol, XLogP of 4.98, 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-(2-fluorobenzoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23647458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).