[(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)-3,4-dimethylpyrrol-2-yl]pyrrolidin-1-yl]-7-methylbicyclo[3.2.1]octa-1(8),2,4-triene-6-carbonyl]carbamic acid

C46H50FN7O8 — CID 67381827

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)-3,4-dimethylpyrrol-2-yl]pyrrolidin-1-yl]-7-methylbicyclo[3.2.1]octa-1(8),2,4-triene-6-carbonyl]carbamic acid
SMILESCc1c(C)c(C2CCCN2[C@@]2(C(=O)NC(=O)O)c3cccc(c3)C2(C)CC(N)=O)n(-c2ccc(F)cc2)c1C1CCCN1[C@@]1(C(=O)NC(=O)O)c2cccc(c2)C1(C)CC(N)=O
InChIInChI=1S/C46H50FN7O8/c1-25-26(2)38(34-14-8-20-53(34)46(40(58)51-42(61)62)30-12-6-10-28(22-30)44(46,4)24-36(49)56)54(32-17-15-31(47)16-18-32)37(25)33-13-7-19-52(33)45(39(57)50-41(59)60)29-11-5-9-27(21-29)43(45,3)23-35(48)55/h5-6,9-12,15-18,21-22,33-34H,7-8,13-14,19-20,23-24H2,1-4H3,(H2,48,55)(H2,49,56)(H,50,57)(H,51,58)(H,59,60)(H,61,62)/t33?,34?,43?,44?,45-,46-/m1/s1
InChIKeyQUSLOJFFFOSLOJ-OFBXGZQSSA-N
MW847.95 g/mol
LogP5.18
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)-3,4-dimethylpyrrol-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)-3,4-dimethylpyrrol-2-yl]pyrrolidin-1-yl]-7-methylbicyclo[3.2.1]octa-1(8),2,4-triene-6-carbonyl]carbamic acid (PubChem CID 67381827) has the molecular formula C46H50FN7O8 and a molecular weight of 847.95 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)-3,4-dimethylpyrrol-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)-3,4-dimethylpyrrol-2-yl]pyrrolidin-1-yl]-7-methylbicyclo[3.2.1]octa-1(8),2,4-triene-6-carbonyl]carbamic acid
PubChem CID67381827
Molecular FormulaC46H50FN7O8
Molecular Weight847.95 g/mol
Exact Mass847.37
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)-3,4-dimethylpyrrol-2-yl]pyrrolidin-1-yl]-7-methylbicyclo[3.2.1]octa-1(8),2,4-triene-6-carbonyl]carbamic acid
SMILESCc1c(C)c(C2CCCN2[C@@]2(C(=O)NC(=O)O)c3cccc(c3)C2(C)CC(N)=O)n(-c2ccc(F)cc2)c1C1CCCN1[C@@]1(C(=O)NC(=O)O)c2cccc(c2)C1(C)CC(N)=O
InChIInChI=1S/C46H50FN7O8/c1-25-26(2)38(34-14-8-20-53(34)46(40(58)51-42(61)62)30-12-6-10-28(22-30)44(46,4)24-36(49)56)54(32-17-15-31(47)16-18-32)37(25)33-13-7-19-52(33)45(39(57)50-41(59)60)29-11-5-9-27(21-29)43(45,3)23-35(48)55/h5-6,9-12,15-18,21-22,33-34H,7-8,13-14,19-20,23-24H2,1-4H3,(H2,48,55)(H2,49,56)(H,50,57)(H,51,58)(H,59,60)(H,61,62)/t33?,34?,43?,44?,45-,46-/m1/s1
InChIKeyQUSLOJFFFOSLOJ-OFBXGZQSSA-N
XLogP5.18
TPSA230.39 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.95
LogP ≤ 55.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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)-3,4-dimethylpyrrol-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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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)-3,4-dimethylpyrrol-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)-3,4-dimethylpyrrol-2-yl]pyrrolidin-1-yl]-7-methylbicyclo[3.2.1]octa-1(8),2,4-triene-6-carbonyl]carbamic acid (CID 67381827) 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)-3,4-dimethylpyrrol-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)-3,4-dimethylpyrrol-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)-3,4-dimethylpyrrol-2-yl]pyrrolidin-1-yl]-7-methylbicyclo[3.2.1]octa-1(8),2,4-triene-6-carbonyl]carbamic acid is Cc1c(C)c(C2CCCN2[C@@]2(C(=O)NC(=O)O)c3cccc(c3)C2(C)CC(N)=O)n(-c2ccc(F)cc2)c1C1CCCN1[C@@]1(C(=O)NC(=O)O)c2cccc(c2)C1(C)CC(N)=O.
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)-3,4-dimethylpyrrol-2-yl]pyrrolidin-1-yl]-7-methylbicyclo[3.2.1]octa-1(8),2,4-triene-6-carbonyl]carbamic acid?
The InChIKey is QUSLOJFFFOSLOJ-OFBXGZQSSA-N. The full InChI is InChI=1S/C46H50FN7O8/c1-25-26(2)38(34-14-8-20-53(34)46(40(58)51-42(61)62)30-12-6-10-28(22-30)44(46,4)24-36(49)56)54(32-17-15-31(47)16-18-32)37(25)33-13-7-19-52(33)45(39(57)50-41(59)60)29-11-5-9-27(21-29)43(45,3)23-35(48)55/h5-6,9-12,15-18,21-22,33-34H,7-8,13-14,19-20,23-24H2,1-4H3,(H2,48,55)(H2,49,56)(H,50,57)(H,51,58)(H,59,60)(H,61,62)/t33?,34?,43?,44?,45-,46-/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)-3,4-dimethylpyrrol-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)-3,4-dimethylpyrrol-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 847.95 g/mol, XLogP of 5.18, 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)-3,4-dimethylpyrrol-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 67381827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).