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

C31H31Cl2N5O5 — CID 11852668

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

(2S)-2-[[2-(benzylcarbamoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (PubChem CID 11852668) has the molecular formula C31H31Cl2N5O5 and a molecular weight of 624.53 g/mol. Its IUPAC name is (2S)-2-[[2-(benzylcarbamoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(benzylcarbamoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
• PubChem CID: 11852668
• Molecular Formula: C31H31Cl2N5O5
• Molecular Weight: 624.53 g/mol
• Exact Mass: 623.17
• IUPAC Name: (2S)-2-[[2-(benzylcarbamoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
• SMILES: O=C(Nc1ccc(C[C@H](NC(=O)C2C3CCC(CC3)N2C(=O)NCc2ccccc2)C(=O)O)cc1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C31H31Cl2N5O5/c32-23-16-34-17-24(33)26(23)28(39)36-21-10-6-18(7-11-21)14-25(30(41)42)37-29(40)27-20-8-12-22(13-9-20)38(27)31(43)35-15-19-4-2-1-3-5-19/h1-7,10-11,16-17,20,22,25,27H,8-9,12-15H2,(H,35,43)(H,36,39)(H,37,40)(H,41,42)/t20?,22?,25-,27?/m0/s1
• InChIKey: BWYWYRVQELOLTA-RGHREOILSA-N
• XLogP: 4.91
• TPSA: 140.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.53
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-(benzylcarbamoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (CID 11852668) is (2S)-2-[[2-(benzylcarbamoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-(benzylcarbamoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[2-(benzylcarbamoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is O=C(Nc1ccc(C[C@H](NC(=O)C2C3CCC(CC3)N2C(=O)NCc2ccccc2)C(=O)O)cc1)c1c(Cl)cncc1Cl.

What is the InChIKey of (2S)-2-[[2-(benzylcarbamoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?

The InChIKey is BWYWYRVQELOLTA-RGHREOILSA-N. The full InChI is InChI=1S/C31H31Cl2N5O5/c32-23-16-34-17-24(33)26(23)28(39)36-21-10-6-18(7-11-21)14-25(30(41)42)37-29(40)27-20-8-12-22(13-9-20)38(27)31(43)35-15-19-4-2-1-3-5-19/h1-7,10-11,16-17,20,22,25,27H,8-9,12-15H2,(H,35,43)(H,36,39)(H,37,40)(H,41,42)/t20?,22?,25-,27?/m0/s1.

What are the key properties of (2S)-2-[[2-(benzylcarbamoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?

(2S)-2-[[2-(benzylcarbamoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 624.53 g/mol, XLogP of 4.91, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(benzylcarbamoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 11852668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).