[(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-[2-[(2R,5R)-5-[1-[(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid

C46H54FN7O8 — CID 67536554

About [(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-[2-[(2R,5R)-5-[1-[(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid

[(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-[2-[(2R,5R)-5-[1-[(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid (PubChem CID 67536554) has the molecular formula C46H54FN7O8 and a molecular weight of 851.98 g/mol. Its IUPAC name is [(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-[2-[(2R,5R)-5-[1-[(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-[2-[(2R,5R)-5-[1-[(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid
• PubChem CID: 67536554
• Molecular Formula: C46H54FN7O8
• Molecular Weight: 851.98 g/mol
• Exact Mass: 851.40
• IUPAC Name: [(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-[2-[(2R,5R)-5-[1-[(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid
• SMILES: CC(C(N)=O)[C@]1(C)c2ccc(cc2)[C@]1(C(=O)NC(=O)O)N1CCCC1[C@H]1CC[C@H](C2CCCN2[C@@]2(C(=O)NC(=O)O)c3ccc(cc3)[C@@]2(C)C(C)C(N)=O)N1c1ccc(F)cc1
• InChI: InChI=1S/C46H54FN7O8/c1-25(37(48)55)43(3)27-9-13-29(14-10-27)45(43,39(57)50-41(59)60)52-23-5-7-33(52)35-21-22-36(54(35)32-19-17-31(47)18-20-32)34-8-6-24-53(34)46(40(58)51-42(61)62)30-15-11-28(12-16-30)44(46,4)26(2)38(49)56/h9-20,25-26,33-36H,5-8,21-24H2,1-4H3,(H2,48,55)(H2,49,56)(H,50,57)(H,51,58)(H,59,60)(H,61,62)/t25?,26?,33?,34?,35-,36-,43-,44-,45-,46-/m1/s1
• InChIKey: PWMRQBRBBCWJCK-XEZZEIEXSA-N
• XLogP: 4.26
• TPSA: 228.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.98
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-[2-[(2R,5R)-5-[1-[(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid?

The IUPAC name of [(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-[2-[(2R,5R)-5-[1-[(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid (CID 67536554) is [(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-[2-[(2R,5R)-5-[1-[(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid.

What is the SMILES notation for [(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-[2-[(2R,5R)-5-[1-[(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid?

The canonical SMILES for [(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-[2-[(2R,5R)-5-[1-[(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid is CC(C(N)=O)[C@]1(C)c2ccc(cc2)[C@]1(C(=O)NC(=O)O)N1CCCC1[C@H]1CC[C@H](C2CCCN2[C@@]2(C(=O)NC(=O)O)c3ccc(cc3)[C@@]2(C)C(C)C(N)=O)N1c1ccc(F)cc1.

What is the InChIKey of [(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-[2-[(2R,5R)-5-[1-[(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid?

The InChIKey is PWMRQBRBBCWJCK-XEZZEIEXSA-N. The full InChI is InChI=1S/C46H54FN7O8/c1-25(37(48)55)43(3)27-9-13-29(14-10-27)45(43,39(57)50-41(59)60)52-23-5-7-33(52)35-21-22-36(54(35)32-19-17-31(47)18-20-32)34-8-6-24-53(34)46(40(58)51-42(61)62)30-15-11-28(12-16-30)44(46,4)26(2)38(49)56/h9-20,25-26,33-36H,5-8,21-24H2,1-4H3,(H2,48,55)(H2,49,56)(H,50,57)(H,51,58)(H,59,60)(H,61,62)/t25?,26?,33?,34?,35-,36-,43-,44-,45-,46-/m1/s1.

What are the key properties of [(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-[2-[(2R,5R)-5-[1-[(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid?

[(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-[2-[(2R,5R)-5-[1-[(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid has a molecular weight of 851.98 g/mol, XLogP of 4.26, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-[2-[(2R,5R)-5-[1-[(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid is sourced from PubChem (CID 67536554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).