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402955-38-8 molecular structure
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(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 and InChIs

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

Cite this record

CBID:168169 http://www.chembase.cn/molecule-168169.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
402955-38-8
PubChem SID
162262301
PubChem CID
71316413

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E635020 external link Add to cart
PubChem 71316413 external link
Data Source Data ID Price
TRC
E635020 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316413 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.74442  H Acceptors 16 
H Donor LogD (pH = 5.5) -6.636726 
LogD (pH = 7.4) -9.922141  Log P -3.9603977 
Molar Refractivity 240.8457 cm3 Polarizability 92.18574 Å3
Polar Surface Area 310.66 Å2 Rotatable Bonds 18 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E635020 external link
Ertapenem Dimer Ester is an impurity of Ertapenem (E635000).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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