[(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)-2,3-dimethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid

C48H58FN7O8 — CID 67381800

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)-2,3-dimethylpyrrolidin-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)-2,3-dimethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid (PubChem CID 67381800) has the molecular formula C48H58FN7O8 and a molecular weight of 880.03 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)-2,3-dimethylpyrrolidin-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)-2,3-dimethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid
• PubChem CID: 67381800
• Molecular Formula: C48H58FN7O8
• Molecular Weight: 880.03 g/mol
• Exact Mass: 879.43
• 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)-2,3-dimethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid
• SMILES: CC1C[C@H](C2CCCN2[C@]2(C(=O)NC(=O)O)c3ccc(cc3)C(C(N)=O)C2(C)C)N(c2cccc(F)c2)[C@@]1(C)C1CCCN1[C@]1(C(=O)NC(=O)O)c2ccc(cc2)C(C(N)=O)C1(C)C
• InChI: InChI=1S/C48H58FN7O8/c1-26-24-34(33-12-8-22-54(33)47(40(59)52-42(61)62)29-18-14-27(15-19-29)36(38(50)57)44(47,2)3)56(32-11-7-10-31(49)25-32)46(26,6)35-13-9-23-55(35)48(41(60)53-43(63)64)30-20-16-28(17-21-30)37(39(51)58)45(48,4)5/h7,10-11,14-21,25-26,33-37H,8-9,12-13,22-24H2,1-6H3,(H2,50,57)(H2,51,58)(H,52,59)(H,53,60)(H,61,62)(H,63,64)/t26?,33?,34-,35?,36?,37?,46-,47+,48+/m1/s1
• InChIKey: JNAVYJZJONVAGO-SAFVDFGMSA-N
• XLogP: 5.32
• TPSA: 228.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.03
LogP ≤ 5	5.32
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)-2,3-dimethylpyrrolidin-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)-2,3-dimethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid (CID 67381800) 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)-2,3-dimethylpyrrolidin-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)-2,3-dimethylpyrrolidin-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)-2,3-dimethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid is CC1C[C@H](C2CCCN2[C@]2(C(=O)NC(=O)O)c3ccc(cc3)C(C(N)=O)C2(C)C)N(c2cccc(F)c2)[C@@]1(C)C1CCCN1[C@]1(C(=O)NC(=O)O)c2ccc(cc2)C(C(N)=O)C1(C)C.

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)-2,3-dimethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid?

The InChIKey is JNAVYJZJONVAGO-SAFVDFGMSA-N. The full InChI is InChI=1S/C48H58FN7O8/c1-26-24-34(33-12-8-22-54(33)47(40(59)52-42(61)62)29-18-14-27(15-19-29)36(38(50)57)44(47,2)3)56(32-11-7-10-31(49)25-32)46(26,6)35-13-9-23-55(35)48(41(60)53-43(63)64)30-20-16-28(17-21-30)37(39(51)58)45(48,4)5/h7,10-11,14-21,25-26,33-37H,8-9,12-13,22-24H2,1-6H3,(H2,50,57)(H2,51,58)(H,52,59)(H,53,60)(H,61,62)(H,63,64)/t26?,33?,34-,35?,36?,37?,46-,47+,48+/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)-2,3-dimethylpyrrolidin-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)-2,3-dimethylpyrrolidin-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 880.03 g/mol, XLogP of 5.32, 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)-2,3-dimethylpyrrolidin-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 67381800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).