[(6S)-7-(2-amino-2-oxoethyl)-6-[2-[5-[1-[(6S)-7-(2-amino-2-oxoethyl)-6-(carboxycarbamoyl)-7-methyl-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrol-2-yl]pyrrolidin-1-yl]-7-methylbicyclo[3.2.1]octa-1(8),2,4-triene-6-carbonyl]carbamic acid

C44H46FN7O8 — CID 68782041

IUPAC[(6S)-7-(2-amino-2-oxoethyl)-6-[2-[5-[1-[(6S)-7-(2-amino-2-oxoethyl)-6-(carboxycarbamoyl)-7-methyl-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrol-2-yl]pyrrolidin-1-yl]-7-methylbicyclo[3.2.1]octa-1(8),2,4-triene-6-carbonyl]carbamic acid
SMILESCC1(CC(N)=O)c2cccc(c2)[C@]1(C(=O)NC(=O)O)N1CCCC1c1ccc(C2CCCN2[C@@]2(C(=O)NC(=O)O)c3cccc(c3)C2(C)CC(N)=O)n1-c1ccc(F)cc1
InChIInChI=1S/C44H46FN7O8/c1-41(23-35(46)53)25-7-3-9-27(21-25)43(41,37(55)48-39(57)58)50-19-5-11-31(50)33-17-18-34(52(33)30-15-13-29(45)14-16-30)32-12-6-20-51(32)44(38(56)49-40(59)60)28-10-4-8-26(22-28)42(44,2)24-36(47)54/h3-4,7-10,13-18,21-22,31-32H,5-6,11-12,19-20,23-24H2,1-2H3,(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
InChIKeyMBPMSUMEQTUTFB-LTULZPCASA-N
MW819.89 g/mol
LogP4.56
Rot. Bonds11

About [(6S)-7-(2-amino-2-oxoethyl)-6-[2-[5-[1-[(6S)-7-(2-amino-2-oxoethyl)-6-(carboxycarbamoyl)-7-methyl-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrol-2-yl]pyrrolidin-1-yl]-7-methylbicyclo[3.2.1]octa-1(8),2,4-triene-6-carbonyl]carbamic acid

[(6S)-7-(2-amino-2-oxoethyl)-6-[2-[5-[1-[(6S)-7-(2-amino-2-oxoethyl)-6-(carboxycarbamoyl)-7-methyl-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrol-2-yl]pyrrolidin-1-yl]-7-methylbicyclo[3.2.1]octa-1(8),2,4-triene-6-carbonyl]carbamic acid (PubChem CID 68782041) has the molecular formula C44H46FN7O8 and a molecular weight of 819.89 g/mol. Its IUPAC name is [(6S)-7-(2-amino-2-oxoethyl)-6-[2-[5-[1-[(6S)-7-(2-amino-2-oxoethyl)-6-(carboxycarbamoyl)-7-methyl-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrol-2-yl]pyrrolidin-1-yl]-7-methylbicyclo[3.2.1]octa-1(8),2,4-triene-6-carbonyl]carbamic acid.

Molecular Properties

Compound Name[(6S)-7-(2-amino-2-oxoethyl)-6-[2-[5-[1-[(6S)-7-(2-amino-2-oxoethyl)-6-(carboxycarbamoyl)-7-methyl-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrol-2-yl]pyrrolidin-1-yl]-7-methylbicyclo[3.2.1]octa-1(8),2,4-triene-6-carbonyl]carbamic acid
PubChem CID68782041
Molecular FormulaC44H46FN7O8
Molecular Weight819.89 g/mol
Exact Mass819.34
IUPAC Name[(6S)-7-(2-amino-2-oxoethyl)-6-[2-[5-[1-[(6S)-7-(2-amino-2-oxoethyl)-6-(carboxycarbamoyl)-7-methyl-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrol-2-yl]pyrrolidin-1-yl]-7-methylbicyclo[3.2.1]octa-1(8),2,4-triene-6-carbonyl]carbamic acid
SMILESCC1(CC(N)=O)c2cccc(c2)[C@]1(C(=O)NC(=O)O)N1CCCC1c1ccc(C2CCCN2[C@@]2(C(=O)NC(=O)O)c3cccc(c3)C2(C)CC(N)=O)n1-c1ccc(F)cc1
InChIInChI=1S/C44H46FN7O8/c1-41(23-35(46)53)25-7-3-9-27(21-25)43(41,37(55)48-39(57)58)50-19-5-11-31(50)33-17-18-34(52(33)30-15-13-29(45)14-16-30)32-12-6-20-51(32)44(38(56)49-40(59)60)28-10-4-8-26(22-28)42(44,2)24-36(47)54/h3-4,7-10,13-18,21-22,31-32H,5-6,11-12,19-20,23-24H2,1-2H3,(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
InChIKeyMBPMSUMEQTUTFB-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 [(6S)-7-(2-amino-2-oxoethyl)-6-[2-[5-[1-[(6S)-7-(2-amino-2-oxoethyl)-6-(carboxycarbamoyl)-7-methyl-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrol-2-yl]pyrrolidin-1-yl]-7-methylbicyclo[3.2.1]octa-1(8),2,4-triene-6-carbonyl]carbamic acid with MolForge

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Related Compounds

[(2S)-3-(2-amino-2-oxoethyl)-2-[2-[(2R,5R)-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-methylphenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid
CID 67531301
[(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-[2-[(2R,5R)-5-[1-[(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid
CID 67536554
[(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
[(2S)-3-carbamoyl-2-[2-(N-[1-[(2S)-3-carbamoyl-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[3.2.2]nona-1(7),5,8-trienyl]pyrrolidin-2-yl]-4-fluoroanilino)pyrrolidin-1-yl]-3-methylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid
CID 118481609
[(2S)-4-carbamoyl-2-[2-(N-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-9-methoxy-3,3-dimethyl-2-bicyclo[4.3.1]deca-1(9),6(10),7-trienyl]pyrrolidin-2-yl]-4-fluoroanilino)pyrrolidin-1-yl]-9-methoxy-3,3-dimethylbicyclo[4.3.1]deca-1(9),6(10),7-triene-2-carbonyl]carbamic acid
CID 68763322
[(2S)-4-carbamoyl-2-[(2S,3S)-2-(N-[(2S,3S)-1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[4.2.2]deca-1(8),6,9-trienyl]-3-methylpyrrolidin-2-yl]-4-fluoroanilino)-3-methylpyrrolidin-1-yl]-3,3-dimethylbicyclo[4.2.2]deca-1(8),6,9-triene-2-carbonyl]carbamic acid
CID 68763153
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119633332
2-carbamoyl-3-(4-fluoro-2-methylphenyl)-2-methylpiperidine-1-carboxylic acid
CID 143163490
(2S)-2-(3-fluorophenyl)-N-propylpyrrolidine-1-carboxamide
CID 95053549
3-[[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122019438
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 50747022
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone
CID 5067339

Frequently Asked Questions

What is the IUPAC name of [(6S)-7-(2-amino-2-oxoethyl)-6-[2-[5-[1-[(6S)-7-(2-amino-2-oxoethyl)-6-(carboxycarbamoyl)-7-methyl-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrol-2-yl]pyrrolidin-1-yl]-7-methylbicyclo[3.2.1]octa-1(8),2,4-triene-6-carbonyl]carbamic acid?
The IUPAC name of [(6S)-7-(2-amino-2-oxoethyl)-6-[2-[5-[1-[(6S)-7-(2-amino-2-oxoethyl)-6-(carboxycarbamoyl)-7-methyl-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrol-2-yl]pyrrolidin-1-yl]-7-methylbicyclo[3.2.1]octa-1(8),2,4-triene-6-carbonyl]carbamic acid (CID 68782041) is [(6S)-7-(2-amino-2-oxoethyl)-6-[2-[5-[1-[(6S)-7-(2-amino-2-oxoethyl)-6-(carboxycarbamoyl)-7-methyl-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrol-2-yl]pyrrolidin-1-yl]-7-methylbicyclo[3.2.1]octa-1(8),2,4-triene-6-carbonyl]carbamic acid.
What is the SMILES notation for [(6S)-7-(2-amino-2-oxoethyl)-6-[2-[5-[1-[(6S)-7-(2-amino-2-oxoethyl)-6-(carboxycarbamoyl)-7-methyl-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrol-2-yl]pyrrolidin-1-yl]-7-methylbicyclo[3.2.1]octa-1(8),2,4-triene-6-carbonyl]carbamic acid?
The canonical SMILES for [(6S)-7-(2-amino-2-oxoethyl)-6-[2-[5-[1-[(6S)-7-(2-amino-2-oxoethyl)-6-(carboxycarbamoyl)-7-methyl-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrol-2-yl]pyrrolidin-1-yl]-7-methylbicyclo[3.2.1]octa-1(8),2,4-triene-6-carbonyl]carbamic acid is CC1(CC(N)=O)c2cccc(c2)[C@]1(C(=O)NC(=O)O)N1CCCC1c1ccc(C2CCCN2[C@@]2(C(=O)NC(=O)O)c3cccc(c3)C2(C)CC(N)=O)n1-c1ccc(F)cc1.
What is the InChIKey of [(6S)-7-(2-amino-2-oxoethyl)-6-[2-[5-[1-[(6S)-7-(2-amino-2-oxoethyl)-6-(carboxycarbamoyl)-7-methyl-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrol-2-yl]pyrrolidin-1-yl]-7-methylbicyclo[3.2.1]octa-1(8),2,4-triene-6-carbonyl]carbamic acid?
The InChIKey is MBPMSUMEQTUTFB-LTULZPCASA-N. The full InChI is InChI=1S/C44H46FN7O8/c1-41(23-35(46)53)25-7-3-9-27(21-25)43(41,37(55)48-39(57)58)50-19-5-11-31(50)33-17-18-34(52(33)30-15-13-29(45)14-16-30)32-12-6-20-51(32)44(38(56)49-40(59)60)28-10-4-8-26(22-28)42(44,2)24-36(47)54/h3-4,7-10,13-18,21-22,31-32H,5-6,11-12,19-20,23-24H2,1-2H3,(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 [(6S)-7-(2-amino-2-oxoethyl)-6-[2-[5-[1-[(6S)-7-(2-amino-2-oxoethyl)-6-(carboxycarbamoyl)-7-methyl-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrol-2-yl]pyrrolidin-1-yl]-7-methylbicyclo[3.2.1]octa-1(8),2,4-triene-6-carbonyl]carbamic acid?
[(6S)-7-(2-amino-2-oxoethyl)-6-[2-[5-[1-[(6S)-7-(2-amino-2-oxoethyl)-6-(carboxycarbamoyl)-7-methyl-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrol-2-yl]pyrrolidin-1-yl]-7-methylbicyclo[3.2.1]octa-1(8),2,4-triene-6-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 [(6S)-7-(2-amino-2-oxoethyl)-6-[2-[5-[1-[(6S)-7-(2-amino-2-oxoethyl)-6-(carboxycarbamoyl)-7-methyl-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrol-2-yl]pyrrolidin-1-yl]-7-methylbicyclo[3.2.1]octa-1(8),2,4-triene-6-carbonyl]carbamic acid is sourced from PubChem (CID 68782041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).