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  2. 2-[3-[12-[[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]amino]dodecylamino]-2,5-dioxopyrrolidin-1-yl]ethyl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride

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Brc1cnc(nc1)C
Pyrimidine, 5-bromo-2-methyl-
CCCP1(=O)OP(=O)(CCC)OP(=O)(O1)CCC
1,3,5,2,4,6-Trioxatriphosphorinane, 2,4,6-tripropyl-, 2,4,6-trioxide
CC1(C)OB(OC1(C)C)B1OC(C(O1)(C)C)(C)C
2,2'-Bi-1,3,2-dioxaborolane, 4,4,4',4',5,5,5',5'-octamethyl-
O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.[Pd].[Pd]
Tris(dibenzylideneacetone)dipalladium
C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.Cc1cc(C)c(c(c1)C)N1CCN(C1=[Ru](=Cc1ccccc1)(Cl)Cl)c1c(C)cc(cc1C)C
Ruthenium,[1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene]dichloro(phenylmethylene)(tricyclohexylphosphine)-, (SP-5-41)-

2-[3-[12-[[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]amino]dodecylamino]-2,5-dioxopyrrolidin-1-yl]ethyl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride

ClCCN(c1ccc(cc1)CC(C(=O)OCCN1C(=O)CC(C1=O)NCCCCCCCCCCCCNC1CC(=O)N(C1=O)CCOC(=O)C(Cc1ccc(cc1)N(CCCl)CCCl)N)N)CCCl.Cl Request for Quotation
Chemical Name: 2-[3-[12-[[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]amino]dodecylamino]-2,5-dioxopyrrolidin-1-yl]ethyl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride
CAS Number:
Product Number: AGN-PC-0BFTSQ
Synonyms:
MDL No:
Molecular Formula: C50H75Cl5N8O8
Molecular Weight: 1093.4443

Identification/Properties

Computed Properties
Molecular Weight:
527.182g/mol
XLogP3:
7.6
Hydrogen Bond Donor Count:
0
Hydrogen Bond Acceptor Count:
8
Rotatable Bond Count:
0
Exact Mass:
529.616g/mol
Monoisotopic Mass:
531.617g/mol
Topological Polar Surface Area:
173A^2
Heavy Atom Count:
13
Formal Charge:
0
Complexity:
36.8
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
5
Compound Is Canonicalized:
Yes

Safety Information

NMR Spectrum

Other Analytical Data

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Chemical Structure


The chemical structure of [(3S)-3-[(5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]pyrrolidin-1-yl]methylidene-dimethylazanium (C16H24N3O4+) is quite complex and involves several stereocenters. Unfortunately, the structure is too complex to be accurately represented here in text form. However, it describes a molecule with a pyrrolidinyl group and a quaternary ammonium cation, along with a bicyclic heptene lactam moiety.