(4R,5S,6S)-3-{[(3S,5S)-1-[(2S,3R)-2-[(2S,3R)-5-carboxy-4-{[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]-3-hydroxybutanoyl]-5-[(3-carboxyphenyl)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: 168170
• Molecular Formular: C44H50N6O14S2
• Molecular Mass: 951.0296
• Monoisotopic Mass: 950.28264231
• SMILES: [C@@H]12N(C(=C([C@@H]1C)S[C@H]1C[C@H](N(C1)C(=O)[C@H]([C@H](O)C)[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)Nc1cccc(c1)C(=O)O)C(=O)O)C(=O)[C@@H]2[C@H](O)C
• Canonical SMILES: C[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)N1C[C@H](C[C@H]1C(=O)Nc1cccc(c1)C(=O)O)SC1=C(C(=O)O)N2[C@H]([C@H]1C)[C@H](C2=O)[C@H](O)C)O
• InChI: InChI=1S/C44H50N6O14S2/c1-17-31(48-32(43(61)62)35(17)65-25-13-27(45-15-25)37(53)46-23-9-5-7-21(11-23)41(57)58)29(19(3)51)39(55)49-16-26(14-28(49)38(54)47-24-10-6-8-22(12-24)42(59)60)66-36-18(2)33-30(20(4)52)40(56)50(33)34(36)44(63)64/h5-12,17-20,25-31,33,35,45,51-52H,13-16H2,1-4H3,(H,46,53)(H,47,54)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/t17-,18-,19-,20-,25+,26+,27+,28+,29-,30-,31-,33-,35?/m1/s1
• InChIKey: KFMXBHFRIBLSQJ-KXGFPTOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,5S,6S)-3-{[(3S,5S)-1-[(2S,3R)-2-[(2S,3R)-5-carboxy-4-{[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]-3-hydroxybutanoyl]-5-[(3-carboxyphenyl)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)-1-[(2S,3R)-2-[(2S,3R)-5-carboxy-4-{[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]-3-hydroxybutanoyl]-5-[(3-carboxyphenyl)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)-1-[(2S,3R)-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]-3-hydroxy-1-oxobutyl]-5-[[(3-carboxyphenyl)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 Form D Impurity

Database IDs

• CAS Number: 1199797-41-5
• PubChem SID: 162262302
• PubChem CID: 71316414

CALCULATED PROPERTIES

• Acid pKa: 2.953962
• H Acceptors: 16
• H Donor: 9
• LogD (pH = 5.5): -6.9635806
• LogD (pH = 7.4): -11.768642
• Log P: -2.345233
• Molar Refractivity: 241.2601 cm^3
• Polarizability: 91.748566 Å^3
• Polar Surface Area: 312.87 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - E635025

Ertapenem Dimer Form D is an impurity of Ertapenem (E635000).