methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate

C58H62Cl4N8O10 — CID 160947315

About methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate

methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate (PubChem CID 160947315) has the molecular formula C58H62Cl4N8O10 and a molecular weight of 1172.99 g/mol. Its IUPAC name is methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate
• PubChem CID: 160947315
• Molecular Formula: C58H62Cl4N8O10
• Molecular Weight: 1172.99 g/mol
• Exact Mass: 1170.33
• IUPAC Name: methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)C1C2CCC(CC2)N1C(=O)CCc1cccc(OC)c1.COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)C1NC2CCC1CC2
• InChI: InChI=1S/C34H36Cl2N4O6.C24H26Cl2N4O4/c1-45-25-5-3-4-20(16-25)8-15-29(41)40-24-13-9-22(10-14-24)31(40)33(43)39-28(34(44)46-2)17-21-6-11-23(12-7-21)38-32(42)30-26(35)18-37-19-27(30)36;1-34-24(33)19(30-23(32)21-14-4-8-15(28-21)9-5-14)10-13-2-6-16(7-3-13)29-22(31)20-17(25)11-27-12-18(20)26/h3-7,11-12,16,18-19,22,24,28,31H,8-10,13-15,17H2,1-2H3,(H,38,42)(H,39,43);2-3,6-7,11-12,14-15,19,21,28H,4-5,8-10H2,1H3,(H,29,31)(H,30,32)/t22?,24?,28-,31?;14?,15?,19-,21?/m00/s1
• InChIKey: SVHDCGUNAXBRGS-YIKYTBCPSA-N
• XLogP: 8.62
• TPSA: 236.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.99
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate?

The IUPAC name of methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate (CID 160947315) is methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)C1C2CCC(CC2)N1C(=O)CCc1cccc(OC)c1.COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)C1NC2CCC1CC2.

What is the InChIKey of methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate?

The InChIKey is SVHDCGUNAXBRGS-YIKYTBCPSA-N. The full InChI is InChI=1S/C34H36Cl2N4O6.C24H26Cl2N4O4/c1-45-25-5-3-4-20(16-25)8-15-29(41)40-24-13-9-22(10-14-24)31(40)33(43)39-28(34(44)46-2)17-21-6-11-23(12-7-21)38-32(42)30-26(35)18-37-19-27(30)36;1-34-24(33)19(30-23(32)21-14-4-8-15(28-21)9-5-14)10-13-2-6-16(7-3-13)29-22(31)20-17(25)11-27-12-18(20)26/h3-7,11-12,16,18-19,22,24,28,31H,8-10,13-15,17H2,1-2H3,(H,38,42)(H,39,43);2-3,6-7,11-12,14-15,19,21,28H,4-5,8-10H2,1H3,(H,29,31)(H,30,32)/t22?,24?,28-,31?;14?,15?,19-,21?/m00/s1.

What are the key properties of methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate?

methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate has a molecular weight of 1172.99 g/mol, XLogP of 8.62, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate is sourced from PubChem (CID 160947315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).