[(2S)-4-carbamoyl-2-[2-[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-(4-fluoro-2-methylphenyl)pyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid

C47H52FN7O8 — CID 67536672

About [(2S)-4-carbamoyl-2-[2-[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-(4-fluoro-2-methylphenyl)pyrrol-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-[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-(4-fluoro-2-methylphenyl)pyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid (PubChem CID 67536672) has the molecular formula C47H52FN7O8 and a molecular weight of 861.97 g/mol. Its IUPAC name is [(2S)-4-carbamoyl-2-[2-[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-(4-fluoro-2-methylphenyl)pyrrol-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-[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-(4-fluoro-2-methylphenyl)pyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid
• PubChem CID: 67536672
• Molecular Formula: C47H52FN7O8
• Molecular Weight: 861.97 g/mol
• Exact Mass: 861.39
• IUPAC Name: [(2S)-4-carbamoyl-2-[2-[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-(4-fluoro-2-methylphenyl)pyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid
• SMILES: Cc1cc(F)ccc1-n1c(C2CCCN2[C@]2(C(=O)NC(=O)O)c3ccc(cc3)C(C(N)=O)C2(C)C)ccc1C1CCCN1[C@]1(C(=O)NC(=O)O)c2ccc(cc2)C(C(N)=O)C1(C)C
• InChI: InChI=1S/C47H52FN7O8/c1-25-24-30(48)18-19-31(25)55-34(32-8-6-22-53(32)46(40(58)51-42(60)61)28-14-10-26(11-15-28)36(38(49)56)44(46,2)3)20-21-35(55)33-9-7-23-54(33)47(41(59)52-43(62)63)29-16-12-27(13-17-29)37(39(50)57)45(47,4)5/h10-21,24,32-33,36-37H,6-9,22-23H2,1-5H3,(H2,49,56)(H2,50,57)(H,51,58)(H,52,59)(H,60,61)(H,62,63)/t32?,33?,36?,37?,46-,47-/m0/s1
• InChIKey: WETVZEFDVAKXRK-DPNYOFCVSA-N
• XLogP: 5.80
• TPSA: 230.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.97
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-carbamoyl-2-[2-[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-(4-fluoro-2-methylphenyl)pyrrol-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-[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-(4-fluoro-2-methylphenyl)pyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid (CID 67536672) is [(2S)-4-carbamoyl-2-[2-[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-(4-fluoro-2-methylphenyl)pyrrol-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-[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-(4-fluoro-2-methylphenyl)pyrrol-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-[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-(4-fluoro-2-methylphenyl)pyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid is Cc1cc(F)ccc1-n1c(C2CCCN2[C@]2(C(=O)NC(=O)O)c3ccc(cc3)C(C(N)=O)C2(C)C)ccc1C1CCCN1[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-[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-(4-fluoro-2-methylphenyl)pyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid?

The InChIKey is WETVZEFDVAKXRK-DPNYOFCVSA-N. The full InChI is InChI=1S/C47H52FN7O8/c1-25-24-30(48)18-19-31(25)55-34(32-8-6-22-53(32)46(40(58)51-42(60)61)28-14-10-26(11-15-28)36(38(49)56)44(46,2)3)20-21-35(55)33-9-7-23-54(33)47(41(59)52-43(62)63)29-16-12-27(13-17-29)37(39(50)57)45(47,4)5/h10-21,24,32-33,36-37H,6-9,22-23H2,1-5H3,(H2,49,56)(H2,50,57)(H,51,58)(H,52,59)(H,60,61)(H,62,63)/t32?,33?,36?,37?,46-,47-/m0/s1.

What are the key properties of [(2S)-4-carbamoyl-2-[2-[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-(4-fluoro-2-methylphenyl)pyrrol-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-[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-(4-fluoro-2-methylphenyl)pyrrol-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 861.97 g/mol, XLogP of 5.80, 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-[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-(4-fluoro-2-methylphenyl)pyrrol-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 67536672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).