benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;3,5-dichloropyridine-4-carbonyl chloride;3,5-dichloropyridine-4-carboxylic acid;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;thionyl dichloride

C76H78Cl11N11O18S — CID 157216912

About benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;3,5-dichloropyridine-4-carbonyl chloride;3,5-dichloropyridine-4-carboxylic acid;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;thionyl dichloride

benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;3,5-dichloropyridine-4-carbonyl chloride;3,5-dichloropyridine-4-carboxylic acid;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;thionyl dichloride (PubChem CID 157216912) has the molecular formula C76H78Cl11N11O18S and a molecular weight of 1855.57 g/mol. Its IUPAC name is benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;3,5-dichloropyridine-4-carbonyl chloride;3,5-dichloropyridine-4-carboxylic acid;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;thionyl dichloride.

Molecular Properties

• Compound Name: benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;3,5-dichloropyridine-4-carbonyl chloride;3,5-dichloropyridine-4-carboxylic acid;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;thionyl dichloride
• PubChem CID: 157216912
• Molecular Formula: C76H78Cl11N11O18S
• Molecular Weight: 1855.57 g/mol
• Exact Mass: 1849.18
• IUPAC Name: benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;3,5-dichloropyridine-4-carbonyl chloride;3,5-dichloropyridine-4-carboxylic acid;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;thionyl dichloride
• SMILES: CC(C)(C)OC(=O)NCCC(=O)O.COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)C1C2CCC(CC2)N1C(=O)OCc1ccccc1.COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)C1NC2CCC1CC2.O=C(Cl)c1c(Cl)cncc1Cl.O=C(O)c1c(Cl)cncc1Cl.O=S(Cl)Cl
• InChI: InChI=1S/C32H32Cl2N4O6.C24H26Cl2N4O4.C8H15NO4.C6H2Cl3NO.C6H3Cl2NO2.Cl2OS/c1-43-31(41)26(15-19-7-11-22(12-8-19)36-29(39)27-24(33)16-35-17-25(27)34)37-30(40)28-21-9-13-23(14-10-21)38(28)32(42)44-18-20-5-3-2-4-6-20;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;1-8(2,3)13-7(12)9-5-4-6(10)11;7-3-1-10-2-4(8)5(3)6(9)11;7-3-1-9-2-4(8)5(3)6(10)11;1-4(2)3/h2-8,11-12,16-17,21,23,26,28H,9-10,13-15,18H2,1H3,(H,36,39)(H,37,40);2-3,6-7,11-12,14-15,19,21,28H,4-5,8-10H2,1H3,(H,29,31)(H,30,32);4-5H2,1-3H3,(H,9,12)(H,10,11);1-2H;1-2H,(H,10,11);/t21?,23?,26-,28?;14?,15?,19-,21?;;;;/m00..../s1
• InChIKey: ASNJAROWPSGFLG-TUQDIVMDSA-N
• XLogP: 15.67
• TPSA: 409.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1855.57
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;3,5-dichloropyridine-4-carbonyl chloride;3,5-dichloropyridine-4-carboxylic acid;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;thionyl dichloride?

The IUPAC name of benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;3,5-dichloropyridine-4-carbonyl chloride;3,5-dichloropyridine-4-carboxylic acid;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;thionyl dichloride (CID 157216912) is benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;3,5-dichloropyridine-4-carbonyl chloride;3,5-dichloropyridine-4-carboxylic acid;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;thionyl dichloride.

What is the SMILES notation for benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;3,5-dichloropyridine-4-carbonyl chloride;3,5-dichloropyridine-4-carboxylic acid;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;thionyl dichloride?

The canonical SMILES for benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;3,5-dichloropyridine-4-carbonyl chloride;3,5-dichloropyridine-4-carboxylic acid;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;thionyl dichloride is CC(C)(C)OC(=O)NCCC(=O)O.COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)C1C2CCC(CC2)N1C(=O)OCc1ccccc1.COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)C1NC2CCC1CC2.O=C(Cl)c1c(Cl)cncc1Cl.O=C(O)c1c(Cl)cncc1Cl.O=S(Cl)Cl.

What is the InChIKey of benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;3,5-dichloropyridine-4-carbonyl chloride;3,5-dichloropyridine-4-carboxylic acid;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;thionyl dichloride?

The InChIKey is ASNJAROWPSGFLG-TUQDIVMDSA-N. The full InChI is InChI=1S/C32H32Cl2N4O6.C24H26Cl2N4O4.C8H15NO4.C6H2Cl3NO.C6H3Cl2NO2.Cl2OS/c1-43-31(41)26(15-19-7-11-22(12-8-19)36-29(39)27-24(33)16-35-17-25(27)34)37-30(40)28-21-9-13-23(14-10-21)38(28)32(42)44-18-20-5-3-2-4-6-20;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;1-8(2,3)13-7(12)9-5-4-6(10)11;7-3-1-10-2-4(8)5(3)6(9)11;7-3-1-9-2-4(8)5(3)6(10)11;1-4(2)3/h2-8,11-12,16-17,21,23,26,28H,9-10,13-15,18H2,1H3,(H,36,39)(H,37,40);2-3,6-7,11-12,14-15,19,21,28H,4-5,8-10H2,1H3,(H,29,31)(H,30,32);4-5H2,1-3H3,(H,9,12)(H,10,11);1-2H;1-2H,(H,10,11);/t21?,23?,26-,28?;14?,15?,19-,21?;;;;/m00..../s1.

What are the key properties of benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;3,5-dichloropyridine-4-carbonyl chloride;3,5-dichloropyridine-4-carboxylic acid;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;thionyl dichloride?

benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;3,5-dichloropyridine-4-carbonyl chloride;3,5-dichloropyridine-4-carboxylic acid;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;thionyl dichloride has a molecular weight of 1855.57 g/mol, XLogP of 15.67, 21 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;3,5-dichloropyridine-4-carbonyl chloride;3,5-dichloropyridine-4-carboxylic acid;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;thionyl dichloride is sourced from PubChem (CID 157216912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).