Ertapenem Ring-Open Impurity (imine)

CAT: 1596-AR-E08851-01Size: 100 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-E08851-01Size:100 Units

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CAS Number

1150883-75-2

Synonyms

(2S,3R) -2- ((1S,2R) -1-Carboxy-2-hydroxypropyl) -4- (((3S,5S) -5- ((3-carboxyphenyl) carbamoyl) pyrrolidin-3-yl) thio) -3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid; αS,2S,3R) -5-carboxy-4-[[ (3S,5S) -5-[[ (3-carboxyphenyl) amino]carbonyl]-3-pyrrolidinyl] thio]-3,4-dihydro-α-[ (1R) -1-hydroxyethyl]-3-methyl-2H-pyrrole-2-acetic acid

Molecular Formula

C22H27N3O8S

Molecular Weight

493.53

API Name

Ertapenem

Chemical Information

(3R)-2-[(1R,2R)-1-Carboxy-2-hydroxypropyl]-4-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid

CAS Number	1150883-75-2
PubChem CID	71314524
IUPAC Name	(3R)-2-[(1R,2R)-1-carboxy-2-hydroxypropyl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
Molecular Formula	C22H27N3O8S
Molecular Weight	493.5
XLogP	-1.9
Topological Polar Surface Area	211
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	9
Heavy Atom Count	34
Formal Charge	0
Complexity	852

SMILES

C[C@H]1C(C(=NC1[C@H]([C@@H](C)O)C(=O)O)C(=O)O)S[C@H]2C[C@H](NC2)C(=O)NC3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C22H27N3O8S/c1-9-16(15(10(2)26)21(30)31)25-17(22(32)33)18(9)34-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)20(28)29/h3-6,9-10,13-16,18,23,26H,7-8H2,1-2H3,(H,24,27)(H,28,29)(H,30,31)(H,32,33)/t9-,10-,13+,14+,15+,16?,18?/m1/s1

InChIKey

MLCVCXYVRPDWBV-CLBDNALYSA-N

Chemical Structure

2D Structure

CAS: 1150883-75-2

CID: 71314524

Formula: C22H27N3O8S

MW: 493.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	493.5
XLogP3	-1.9
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	9
Exact Mass	493.15188600
Monoisotopic Mass	493.15188600
Topological Polar Surface Area	211 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	852
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Ertapenem Ring-Open Impurity (imine)

Chemical Information

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