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

C44H45BrFN7O8 — CID 67537094

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

[(2S)-3-(2-amino-2-oxoethyl)-2-[2-[5-[1-[(2S)-3-(2-amino-2-oxoethyl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-3-bromo-1-(4-fluorophenyl)pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid (PubChem CID 67537094) has the molecular formula C44H45BrFN7O8 and a molecular weight of 898.79 g/mol. Its IUPAC name is [(2S)-3-(2-amino-2-oxoethyl)-2-[2-[5-[1-[(2S)-3-(2-amino-2-oxoethyl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-3-bromo-1-(4-fluorophenyl)pyrrol-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)-3-(2-amino-2-oxoethyl)-2-[2-[5-[1-[(2S)-3-(2-amino-2-oxoethyl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-3-bromo-1-(4-fluorophenyl)pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid
• PubChem CID: 67537094
• Molecular Formula: C44H45BrFN7O8
• Molecular Weight: 898.79 g/mol
• Exact Mass: 897.25
• IUPAC Name: [(2S)-3-(2-amino-2-oxoethyl)-2-[2-[5-[1-[(2S)-3-(2-amino-2-oxoethyl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-3-bromo-1-(4-fluorophenyl)pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid
• SMILES: CC1(CC(N)=O)c2ccc(cc2)[C@]1(C(=O)NC(=O)O)N1CCCC1c1cc(Br)c(C2CCCN2[C@@]2(C(=O)NC(=O)O)c3ccc(cc3)C2(C)CC(N)=O)n1-c1ccc(F)cc1
• InChI: InChI=1S/C44H45BrFN7O8/c1-41(22-34(47)54)24-7-11-26(12-8-24)43(41,37(56)49-39(58)59)51-19-3-5-31(51)33-21-30(45)36(53(33)29-17-15-28(46)16-18-29)32-6-4-20-52(32)44(38(57)50-40(60)61)27-13-9-25(10-14-27)42(44,2)23-35(48)55/h7-18,21,31-32H,3-6,19-20,22-23H2,1-2H3,(H2,47,54)(H2,48,55)(H,49,56)(H,50,57)(H,58,59)(H,60,61)/t31?,32?,41?,42?,43-,44-/m1/s1
• InChIKey: IDJGFEMVTDGAQJ-LTULZPCASA-N
• XLogP: 5.33
• TPSA: 230.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.79
LogP ≤ 5	5.33
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)-3-(2-amino-2-oxoethyl)-2-[2-[5-[1-[(2S)-3-(2-amino-2-oxoethyl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-3-bromo-1-(4-fluorophenyl)pyrrol-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)-3-(2-amino-2-oxoethyl)-2-[2-[5-[1-[(2S)-3-(2-amino-2-oxoethyl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-3-bromo-1-(4-fluorophenyl)pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid (CID 67537094) is [(2S)-3-(2-amino-2-oxoethyl)-2-[2-[5-[1-[(2S)-3-(2-amino-2-oxoethyl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-3-bromo-1-(4-fluorophenyl)pyrrol-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)-3-(2-amino-2-oxoethyl)-2-[2-[5-[1-[(2S)-3-(2-amino-2-oxoethyl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-3-bromo-1-(4-fluorophenyl)pyrrol-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)-3-(2-amino-2-oxoethyl)-2-[2-[5-[1-[(2S)-3-(2-amino-2-oxoethyl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-3-bromo-1-(4-fluorophenyl)pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid is CC1(CC(N)=O)c2ccc(cc2)[C@]1(C(=O)NC(=O)O)N1CCCC1c1cc(Br)c(C2CCCN2[C@@]2(C(=O)NC(=O)O)c3ccc(cc3)C2(C)CC(N)=O)n1-c1ccc(F)cc1.

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

The InChIKey is IDJGFEMVTDGAQJ-LTULZPCASA-N. The full InChI is InChI=1S/C44H45BrFN7O8/c1-41(22-34(47)54)24-7-11-26(12-8-24)43(41,37(56)49-39(58)59)51-19-3-5-31(51)33-21-30(45)36(53(33)29-17-15-28(46)16-18-29)32-6-4-20-52(32)44(38(57)50-40(60)61)27-13-9-25(10-14-27)42(44,2)23-35(48)55/h7-18,21,31-32H,3-6,19-20,22-23H2,1-2H3,(H2,47,54)(H2,48,55)(H,49,56)(H,50,57)(H,58,59)(H,60,61)/t31?,32?,41?,42?,43-,44-/m1/s1.

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

[(2S)-3-(2-amino-2-oxoethyl)-2-[2-[5-[1-[(2S)-3-(2-amino-2-oxoethyl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-3-bromo-1-(4-fluorophenyl)pyrrol-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 898.79 g/mol, XLogP of 5.33, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-(2-amino-2-oxoethyl)-2-[2-[5-[1-[(2S)-3-(2-amino-2-oxoethyl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-3-bromo-1-(4-fluorophenyl)pyrrol-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 67537094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).