[(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]-1-(4-fluorophenyl)pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid

C44H46FN7O8 — CID 67240045

IUPAC[(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]-1-(4-fluorophenyl)pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid
SMILESCC1(CC(N)=O)c2ccc(cc2)[C@]1(C(=O)NC(=O)O)N1CCCC1c1ccc(C2CCCN2[C@@]2(C(=O)NC(=O)O)c3ccc(cc3)C2(C)CC(N)=O)n1-c1ccc(F)cc1
InChIInChI=1S/C44H46FN7O8/c1-41(23-35(46)53)25-7-11-27(12-8-25)43(41,37(55)48-39(57)58)50-21-3-5-31(50)33-19-20-34(52(33)30-17-15-29(45)16-18-30)32-6-4-22-51(32)44(38(56)49-40(59)60)28-13-9-26(10-14-28)42(44,2)24-36(47)54/h7-20,31-32H,3-6,21-24H2,1-2H3,(H2,46,53)(H2,47,54)(H,48,55)(H,49,56)(H,57,58)(H,59,60)/t31?,32?,41?,42?,43-,44-/m1/s1
InChIKeyMJGYKBMXSLSBKB-LTULZPCASA-N
MW819.89 g/mol
LogP4.56
Rot. Bonds11

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]-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]-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 67240045) has the molecular formula C44H46FN7O8 and a molecular weight of 819.89 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]-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]-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 CID67240045
Molecular FormulaC44H46FN7O8
Molecular Weight819.89 g/mol
Exact Mass819.34
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]-1-(4-fluorophenyl)pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid
SMILESCC1(CC(N)=O)c2ccc(cc2)[C@]1(C(=O)NC(=O)O)N1CCCC1c1ccc(C2CCCN2[C@@]2(C(=O)NC(=O)O)c3ccc(cc3)C2(C)CC(N)=O)n1-c1ccc(F)cc1
InChIInChI=1S/C44H46FN7O8/c1-41(23-35(46)53)25-7-11-27(12-8-25)43(41,37(55)48-39(57)58)50-21-3-5-31(50)33-19-20-34(52(33)30-17-15-29(45)16-18-30)32-6-4-22-51(32)44(38(56)49-40(59)60)28-13-9-26(10-14-28)42(44,2)24-36(47)54/h7-20,31-32H,3-6,21-24H2,1-2H3,(H2,46,53)(H2,47,54)(H,48,55)(H,49,56)(H,57,58)(H,59,60)/t31?,32?,41?,42?,43-,44-/m1/s1
InChIKeyMJGYKBMXSLSBKB-LTULZPCASA-N
XLogP4.56
TPSA230.39 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.89
LogP ≤ 54.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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]-1-(4-fluorophenyl)pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid with MolForge

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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]-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]-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 67240045) 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]-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]-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]-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)N1CCCC1c1ccc(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]-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 MJGYKBMXSLSBKB-LTULZPCASA-N. The full InChI is InChI=1S/C44H46FN7O8/c1-41(23-35(46)53)25-7-11-27(12-8-25)43(41,37(55)48-39(57)58)50-21-3-5-31(50)33-19-20-34(52(33)30-17-15-29(45)16-18-30)32-6-4-22-51(32)44(38(56)49-40(59)60)28-13-9-26(10-14-28)42(44,2)24-36(47)54/h7-20,31-32H,3-6,21-24H2,1-2H3,(H2,46,53)(H2,47,54)(H,48,55)(H,49,56)(H,57,58)(H,59,60)/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]-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]-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 819.89 g/mol, XLogP of 4.56, 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]-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 67240045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).