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(4R,5S,6S)-3-{[(3S,5S)-5-({3-[(2S,4S)-4-{[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl}-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-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
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ChemBase ID:
168171
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Molecular Formular:
C44H48N6O13S2
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Molecular Mass:
933.01432
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Monoisotopic Mass:
932.27207763
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SMILES and InChIs
SMILES:
N12[C@H]([C@H](C(=C1C(=O)O)S[C@H]1C[C@H](NC1)C(=O)Nc1cccc(c1)C(=O)N1[C@@H](C[C@@H](C1)SC1=C(N3[C@H]([C@H]1C)[C@H](C3=O)[C@H](O)C)C(=O)O)C(=O)Nc1cc(ccc1)C(=O)O)C)[C@H](C2=O)[C@H](O)C
Canonical SMILES:
O=C([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)Nc1cccc(c1)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
InChI:
InChI=1S/C44H48N6O13S2/c1-17-31-29(19(3)51)40(56)49(31)33(43(60)61)35(17)64-25-13-27(45-15-25)37(53)46-23-9-5-7-21(11-23)39(55)48-16-26(14-28(48)38(54)47-24-10-6-8-22(12-24)42(58)59)65-36-18(2)32-30(20(4)52)41(57)50(32)34(36)44(62)63/h5-12,17-20,25-32,45,51-52H,13-16H2,1-4H3,(H,46,53)(H,47,54)(H,58,59)(H,60,61)(H,62,63)/t17-,18-,19-,20-,25+,26+,27+,28+,29-,30-,31-,32-/m1/s1
InChIKey:
QPSFVRZTQQVRAQ-BNCIILEKSA-N
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Cite this record
CBID:168171 http://www.chembase.cn/molecule-168171.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4R,5S,6S)-3-{[(3S,5S)-5-({3-[(2S,4S)-4-{[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl}-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-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
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IUPAC Traditional name
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(4R,5S,6S)-3-{[(3S,5S)-5-({3-[(2S,4S)-4-{[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl}-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-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
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Synonyms
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(4R,5S,6S)-3-[[(3S,5S)-1-[3-[[[(2S,4S)-4-[[(4R,5S,6S)-2-Carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]thio]-2-pyrrolidinyl]carbonyl]amino]benzoyl]-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
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Ertapenem N-Carbonyl Dimer Impurity
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.019114
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H Acceptors
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14
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H Donor
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8
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LogD (pH = 5.5)
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-6.811403
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LogD (pH = 7.4)
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-9.996802
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Log P
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-3.7960505
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Molar Refractivity
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240.5304 cm3
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Polarizability
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90.528336 Å3
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Polar Surface Area
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283.52 Å2
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Rotatable Bonds
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14
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent