AG00I782

364622-82-2 | 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3-[[(3S,5S)-5-[[(aminosulfonyl)amino]methyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, monohydrate, (4R,5S,6S)-

AG00I782

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CAS Number	364622-82-2
Catalog Number	AG00I782(AGN-PC-0RC93S)
Chemical Name	1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3-[[(3S,5S)-5-[[(aminosulfonyl)amino]methyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, monohydrate, (4R,5S,6S)-
IUPAC Name	(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate
InChI	InChI=1S/C15H24N4O6S2.H2O/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25;/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25);1H2/t6-,7-,8+,9+,10-,11-;/m1./s1
InChI Key	NTUBEBXBDGKBTJ-WGLOMNHJSA-N
MDL Number	MFCD02092739
Molecular Formula	C15H26N4O7S2
Molecular Weight	438.5195
SMILES	O=C(C(N12)=C(S[C@@H]3CN[C@H](CNS(=O)(N)=O)C3)[C@H](C)[C@]2([H])[C@@H]([C@H](O)C)C1=O)O.O
UNII	4B035T6NKT
Synonyms	2-(5-sulfamoylaminomethylpyrrolidin-3-ylthio)-6-(1-hydroxyethyl)-1-methylcarbapen-2-em-3-carboxylic acid, doripenem, S 4661, S-4661, S4661, Doripenem hydrate, 364622-82-2, Doripenem monohydrate, Doripenem (monohydrate), UNII-4B035T6NKT, Finibax, Doripenem hydrate [JAN], 4B035T6NKT, (4R,5S,6S)-6-((R)-1-Hydroxyethyl)-4-methyl-7-oxo-3-(((3S,5S)-5-((sulfamoylamino)methyl)pyrrolidin-3-yl)thio)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylicacid h2o, Doripenem hydrate (JAN), S-4661, Dripenem hydrate, (4R,5S,6S)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-3-(((3S,5S)-5-((sulfamoylamino)methyl)pyrrolidin-3-yl)thio)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid hydrate, (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid hydrate, MFCD09749887, Doripenem-Hydrate, Doripenem hydrate;, S 4661 monohydrate, AC1LCS4T, (4R,5S,6S)-6-((R)-1-hydroxyethyl)-4-Methyl-7-oxo-3-((3S,5S)-5-((sulfaMoylaMino)Methyl)pyrrolidin-3-ylthio)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, SCHEMBL195434, CHEBI:31518, HY-B0187A, NTUBEBXBDGKBTJ-WGLOMNHJSA-N, AN-619, CD0224, Doripenem hydrate, >=98% (HPLC), s1374, AKOS022186077, API0006333, CS-2076, KS-1446, RL03385, (4R,5beta)-3-(((3S)-5beta-((sulfamoylamino)methyl)pyrrolidine-3beta-yl)thio)-4alpha-Methyl-6beta-((1R)-1-hydroxyethyl)-7-oxo-1-azabicyclo(3.2.0)hepta-2-ene-2-carboxylic acid hydrate, BC202315, D-9050, D01836, Doripenem, Antibiotic for Culture Media Use Only, 622D822, 364622-82-2,148016-81-3(freebase), Doripenem monohydrate, VETRANAL(TM), analytical standard, (+)-(4R,5S,6S)-6-[(1R)-1-Hydroxyethyl]-4-methyl-7-oxo-3-[[(3S,5S)-5-[(sulfamoylamino)-methyl]-3-pyrrolidinyl]thio]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid hydrate, 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3-[[(3S,5S)-5-[[(aminosulfonyl)amino]methyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, monohydrate, (4R,5S,6S)-, Doripenem, Doribax, C15H24N4O6S2.H2O, CID636377, ACN-048275, Doripenem Hydrate/Doribax/S-4661/Finibax, 2211H, A10332,

Complexity	780
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	0
Exact Mass	438.124g/mol
Formal Charge	0
Heavy Atom Count	28
Hydrogen Bond Acceptor Count	11
Hydrogen Bond Donor Count	6
Isotope Atom Count	0
Molecular Weight	438.514g/mol
Monoisotopic Mass	438.124g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	197A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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