U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C44H50N6O14S2
Molecular Weight 951.03
Optical Activity UNSPECIFIED
Defined Stereocenters 12 / 12
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Ertapenem Dimer Amide Impurity

SMILES

[H][C@]12[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)NC4=CC(=CC=C4)C(=O)N5C(C(O)=O)=C(S[C@@H]6CN[C@@H](C6)C(=O)NC7=CC(=CC=C7)C(O)=O)[C@H](C)[C@]5([H])[C@@H]([C@@H](C)O)C(O)=O)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O

InChI

InChIKey=ATXZKQUYOZAYTG-BNCIILEKSA-N
InChI=1S/C44H50N6O14S2/c1-17-31-29(19(3)51)40(56)50(31)34(44(63)64)35(17)65-25-13-27(45-15-25)37(53)47-23-9-5-7-21(11-23)39(55)49-32(30(20(4)52)42(59)60)18(2)36(33(49)43(61)62)66-26-14-28(46-16-26)38(54)48-24-10-6-8-22(12-24)41(57)58/h5-12,17-20,25-32,45-46,51-52H,13-16H2,1-4H3,(H,47,53)(H,48,54)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/t17-,18-,19-,20-,25+,26+,27+,28+,29-,30-,31-,32-/m1/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
Ertapenem Dimer Amide Impurity
Common Name English
1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[(3S,5S)-5-[[[3-[[(2S,3R)-5-carboxy-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[[(3S,5S)-5-[[(3-carboxyphenyl)amino]carbonyl]-3-pyrrolidinyl]thio]-2,3-dihydro-3-methyl-1H-pyrrol-1-yl]carbonyl]phenyl]amino]
Systematic Name English
(4R,5S,6S)-3-[[(3S,5S)-5-[[[3-[[(2S,3R)-5-Carboxy-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[[(3S,5S)-5-[[(3-carboxyphenyl)amino]carbonyl]-3-pyrrolidinyl]thio]-2,3-dihydro-3-methyl-1H-pyrrol-1-yl]carbonyl]phenyl]amino]carbonyl]-3-pyrrolidinyl]thio]-6-[(1R)
Systematic Name English
Code System Code Type Description
CAS
1199797-42-6
Created by admin on Sat Dec 16 19:54:32 GMT 2023 , Edited by admin on Sat Dec 16 19:54:32 GMT 2023
PRIMARY
FDA UNII
WP2Z7AZS3X
Created by admin on Sat Dec 16 19:54:32 GMT 2023 , Edited by admin on Sat Dec 16 19:54:32 GMT 2023
PRIMARY
PUBCHEM
88927285
Created by admin on Sat Dec 16 19:54:32 GMT 2023 , Edited by admin on Sat Dec 16 19:54:32 GMT 2023
PRIMARY