[(2S)-4-carbamoyl-2-[2-[(2R,5R)-5-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[3.2.2]nona-1(7),5,8-trienyl]pyrrolidin-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid

C46H54FN7O8 — CID 68781047

About [(2S)-4-carbamoyl-2-[2-[(2R,5R)-5-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[3.2.2]nona-1(7),5,8-trienyl]pyrrolidin-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid

[(2S)-4-carbamoyl-2-[2-[(2R,5R)-5-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[3.2.2]nona-1(7),5,8-trienyl]pyrrolidin-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid (PubChem CID 68781047) has the molecular formula C46H54FN7O8 and a molecular weight of 851.98 g/mol. Its IUPAC name is [(2S)-4-carbamoyl-2-[2-[(2R,5R)-5-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[3.2.2]nona-1(7),5,8-trienyl]pyrrolidin-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-4-carbamoyl-2-[2-[(2R,5R)-5-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[3.2.2]nona-1(7),5,8-trienyl]pyrrolidin-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid
• PubChem CID: 68781047
• Molecular Formula: C46H54FN7O8
• Molecular Weight: 851.98 g/mol
• Exact Mass: 851.40
• IUPAC Name: [(2S)-4-carbamoyl-2-[2-[(2R,5R)-5-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[3.2.2]nona-1(7),5,8-trienyl]pyrrolidin-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid
• SMILES: CC1(C)C(C(N)=O)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(C(N)=O)C2(C)C)N1c1cccc(F)c1
• InChI: InChI=1S/C46H54FN7O8/c1-43(2)35(37(48)55)25-12-16-27(17-13-25)45(43,39(57)50-41(59)60)52-22-6-10-31(52)33-20-21-34(54(33)30-9-5-8-29(47)24-30)32-11-7-23-53(32)46(40(58)51-42(61)62)28-18-14-26(15-19-28)36(38(49)56)44(46,3)4/h5,8-9,12-19,24,31-36H,6-7,10-11,20-23H2,1-4H3,(H2,48,55)(H2,49,56)(H,50,57)(H,51,58)(H,59,60)(H,61,62)/t31?,32?,33-,34-,35?,36?,45+,46+/m1/s1
• InChIKey: YHVPHRJFVLHAKG-OGHMBLKISA-N
• XLogP: 4.69
• TPSA: 228.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.98
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-carbamoyl-2-[2-[(2R,5R)-5-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[3.2.2]nona-1(7),5,8-trienyl]pyrrolidin-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid?

The IUPAC name of [(2S)-4-carbamoyl-2-[2-[(2R,5R)-5-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[3.2.2]nona-1(7),5,8-trienyl]pyrrolidin-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid (CID 68781047) is [(2S)-4-carbamoyl-2-[2-[(2R,5R)-5-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[3.2.2]nona-1(7),5,8-trienyl]pyrrolidin-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid.

What is the SMILES notation for [(2S)-4-carbamoyl-2-[2-[(2R,5R)-5-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[3.2.2]nona-1(7),5,8-trienyl]pyrrolidin-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid?

The canonical SMILES for [(2S)-4-carbamoyl-2-[2-[(2R,5R)-5-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[3.2.2]nona-1(7),5,8-trienyl]pyrrolidin-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid is CC1(C)C(C(N)=O)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(C(N)=O)C2(C)C)N1c1cccc(F)c1.

What is the InChIKey of [(2S)-4-carbamoyl-2-[2-[(2R,5R)-5-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[3.2.2]nona-1(7),5,8-trienyl]pyrrolidin-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid?

The InChIKey is YHVPHRJFVLHAKG-OGHMBLKISA-N. The full InChI is InChI=1S/C46H54FN7O8/c1-43(2)35(37(48)55)25-12-16-27(17-13-25)45(43,39(57)50-41(59)60)52-22-6-10-31(52)33-20-21-34(54(33)30-9-5-8-29(47)24-30)32-11-7-23-53(32)46(40(58)51-42(61)62)28-18-14-26(15-19-28)36(38(49)56)44(46,3)4/h5,8-9,12-19,24,31-36H,6-7,10-11,20-23H2,1-4H3,(H2,48,55)(H2,49,56)(H,50,57)(H,51,58)(H,59,60)(H,61,62)/t31?,32?,33-,34-,35?,36?,45+,46+/m1/s1.

What are the key properties of [(2S)-4-carbamoyl-2-[2-[(2R,5R)-5-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[3.2.2]nona-1(7),5,8-trienyl]pyrrolidin-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid?

[(2S)-4-carbamoyl-2-[2-[(2R,5R)-5-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[3.2.2]nona-1(7),5,8-trienyl]pyrrolidin-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid has a molecular weight of 851.98 g/mol, XLogP of 4.69, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-carbamoyl-2-[2-[(2R,5R)-5-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[3.2.2]nona-1(7),5,8-trienyl]pyrrolidin-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid is sourced from PubChem (CID 68781047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).