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

C32H32Cl2N4O5 — CID 11714271

About (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-phenylpropanoyl)-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-phenylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (PubChem CID 11714271) has the molecular formula C32H32Cl2N4O5 and a molecular weight of 623.54 g/mol. Its IUPAC name is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-phenylpropanoyl)-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-phenylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
• PubChem CID: 11714271
• Molecular Formula: C32H32Cl2N4O5
• Molecular Weight: 623.54 g/mol
• Exact Mass: 622.17
• IUPAC Name: (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-phenylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
• SMILES: O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2C3CCC(CC3)N2C(=O)CCc2ccccc2)C(=O)O)cc1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C32H32Cl2N4O5/c33-24-17-35-18-25(34)28(24)30(40)36-22-11-6-20(7-12-22)16-26(32(42)43)37-31(41)29-21-9-13-23(14-10-21)38(29)27(39)15-8-19-4-2-1-3-5-19/h1-7,11-12,17-18,21,23,26,29H,8-10,13-16H2,(H,36,40)(H,37,41)(H,42,43)/t21?,23?,26-,29-/m0/s1
• InChIKey: GYVVEAHUBGTOQA-NQIQJBCUSA-N
• XLogP: 5.16
• TPSA: 128.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.54
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-phenylpropanoyl)-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-phenylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (CID 11714271) is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-phenylpropanoyl)-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-phenylpropanoyl)-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-phenylpropanoyl)-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)CCc2ccccc2)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-phenylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?

The InChIKey is GYVVEAHUBGTOQA-NQIQJBCUSA-N. The full InChI is InChI=1S/C32H32Cl2N4O5/c33-24-17-35-18-25(34)28(24)30(40)36-22-11-6-20(7-12-22)16-26(32(42)43)37-31(41)29-21-9-13-23(14-10-21)38(29)27(39)15-8-19-4-2-1-3-5-19/h1-7,11-12,17-18,21,23,26,29H,8-10,13-16H2,(H,36,40)(H,37,41)(H,42,43)/t21?,23?,26-,29-/m0/s1.

What are the key properties of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-phenylpropanoyl)-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-phenylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid has a molecular weight of 623.54 g/mol, XLogP of 5.16, 10 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-phenylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11714271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).