Please Wait
Applying Filters...
Menu
Xls
2D Structure
Also known as: 153012-37-4, N-boc cefcapene n,n-diisopropylamine, Boc-cefcapene.dipa, Precursor of cefcapene diisopropylanmine salt, (6r,7r)-7-[[(z)-2-(2-t-butoxycarbony laminothiazol-4-yl)-2-pentenoyl]amino]-3-aminocarbonyl oxymethyl-8-oxo-5-thia-1-azabicylo[4.2.0]oct-2-ene-2-carboxylic acid diisopropylamine salt,98+%
Molecular Formula
C29H43N5O8S2
Molecular Weight
653.8  g/mol
InChI Key
IAVQLVKSVQCUFH-SQQJSBOGSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(6R,7R)-3-(carbamoyloxymethyl)-7-[[(Z)-2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]pent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-propan-2-ylpropan-2-amine
2.1.2 InChI
InChI=1S/C23H28N4O8S2.C6H15N/c1-5-6-12(13-10-36-14(25-13)7-15(28)35-23(2,3)4)18(29)26-16-19(30)27-17(21(31)32)11(8-34-22(24)33)9-37-20(16)27;1-5(2)7-6(3)4/h6,10,16,20H,5,7-9H2,1-4H3,(H2,24,33)(H,26,29)(H,31,32);5-7H,1-4H3/b12-6-;/t16-,20-;/m1./s1
2.1.3 InChI Key
IAVQLVKSVQCUFH-SQQJSBOGSA-N
2.1.4 Canonical SMILES
CCC=C(C1=CSC(=N1)CC(=O)OC(C)(C)C)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O.CC(C)NC(C)C
2.1.5 Isomeric SMILES
CC/C=C(/C1=CSC(=N1)CC(=O)OC(C)(C)C)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O.CC(C)NC(C)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 153012-37-4

2. N-boc Cefcapene N,n-diisopropylamine

3. Boc-cefcapene.dipa

4. Precursor Of Cefcapene Diisopropylanmine Salt

5. (6r,7r)-7-[[(z)-2-(2-t-butoxycarbony Laminothiazol-4-yl)-2-pentenoyl]amino]-3-aminocarbonyl Oxymethyl-8-oxo-5-thia-1-azabicylo[4.2.0]oct-2-ene-2-carboxylic Acid Diisopropylamine Salt,98+%

2.3 Create Date
2015-11-11
3 Chemical and Physical Properties
Molecular Weight 653.8 g/mol
Molecular Formula C29H43N5O8S2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Exact Mass653.25530569 g/mol
Monoisotopic Mass653.25530569 g/mol
Topological Polar Surface Area244 Ų
Heavy Atom Count44
Formal Charge0
Complexity1070
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2