(4R,5S,6S)-3-{[(3S,5S)-5-{[3-({[(1R,2R)-1-carboxy-1-[(2S,3R)-5-carboxy-4-{[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxy}carbonyl)phenyl]carbamoyl}pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

• ChemBase ID: 168169
• Molecular Formular: C44H50N6O14S2
• Molecular Mass: 951.0296
• Monoisotopic Mass: 950.28264231
• SMILES: N12[C@H]([C@H](C(=C1C(=O)O)S[C@@H]1CN[C@@H](C1)C(=O)Nc1cc(ccc1)C(=O)O[C@@H]([C@@H]([C@H]1[C@H](C(C(=N1)C(=O)O)S[C@@H]1CN[C@@H](C1)C(=O)Nc1cccc(c1)C(=O)O)C)C(=O)O)C)C)[C@H](C2=O)[C@H](O)C
• Canonical SMILES: O=C(c1cccc(c1)NC(=O)[C@H]1NC[C@H](C1)SC1=C(C(=O)O)N2[C@H]([C@H]1C)[C@H](C2=O)[C@H](O)C)O[C@@H]([C@@H]([C@@H]1N=C(C([C@@H]1C)S[C@@H]1CN[C@@H](C1)C(=O)Nc1cccc(c1)C(=O)O)C(=O)O)C(=O)O)C
• InChI: InChI=1S/C44H50N6O14S2/c1-17-31(49-32(42(59)60)35(17)65-25-13-27(45-15-25)37(52)47-23-9-5-7-21(11-23)40(55)56)30(41(57)58)20(4)64-44(63)22-8-6-10-24(12-22)48-38(53)28-14-26(16-46-28)66-36-18(2)33-29(19(3)51)39(54)50(33)34(36)43(61)62/h5-12,17-20,25-31,33,35,45-46,51H,13-16H2,1-4H3,(H,47,52)(H,48,53)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/t17-,18-,19-,20-,25+,26+,27+,28+,29-,30+,31-,33-,35?/m1/s1
• InChIKey: CLTRZTBUDCDKTQ-SZZJJTSISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,5S,6S)-3-{[(3S,5S)-5-{[3-({[(1R,2R)-1-carboxy-1-[(2S,3R)-5-carboxy-4-{[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxy}carbonyl)phenyl]carbamoyl}pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• IUPAC Traditional name: (4R,5S,6S)-3-{[(3S,5S)-5-{[3-({[(1R,2R)-1-carboxy-1-[(2S,3R)-5-carboxy-4-{[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxy}carbonyl)phenyl]carbamoyl}pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• Synonyms: (4R,5S,6S)-3-[[(3S,5S)-5-[[[3-[[(1R,2S)-2-Carboxy-2-[(2S,3R)-5-carboxy-4-[[(3S,5S)-5-[[(3-carboxyphenyl)amino]carbonyl]-3-pyrrolidinyl]thio]-3,4-dihydro-3-methyl-2H-pyrrol-2-yl]-1-methylethoxy]carbonyl]phenyl]amino]carbonyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic Acid; Ertapenem Dimer Ester Impurity

Database IDs

• CAS Number: 402955-38-8
• PubChem SID: 162262301
• PubChem CID: 71316413

CALCULATED PROPERTIES

• Acid pKa: 2.74442
• H Acceptors: 16
• H Donor: 9
• LogD (pH = 5.5): -6.636726
• LogD (pH = 7.4): -9.922141
• Log P: -3.9603977
• Molar Refractivity: 240.8457 cm^3
• Polarizability: 92.18574 Å^3
• Polar Surface Area: 310.66 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - E635020

Ertapenem Dimer Ester is an impurity of Ertapenem (E635000).