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CAS 153012-37-4

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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

CAS 153012-37-4

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 Formula	C₂₉H₄₃N₅O₈S₂
Molecular Weight	653.8 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	14
Exact Mass	653.25530569 g/mol
Monoisotopic Mass	653.25530569 g/mol
Topological Polar Surface Area	244 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	1070
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2