CAS 56610-72-1|7-MAC|diphenylmethyl (6R,7S)-7-amino-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate|diphenylmethyl (6R,7S)-7...

General Information

Structure

Molecular Formula

C₂₄H₂₄N₆O₄S₂

Molecular Mass

524.61516

Exact Mass

524.13004528

Charge

InChI

InChI=1S/C24H24N6O4S2/c1-29-23(26-27-28-29)36-14-17-13-35-22-24(25,33-2)21(32)30(22)18(17)20(31)34-19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,19,22H,13-14,25H2,1-2H3/t22-,24+/m1/s1

InChIKey

QGXKMJVEULWQSB-VWNXMTODSA-N

Canonic Smiles

CO[C@@]1(N)C(=O)N2[C@@H]1SCC(=C2C(=O)OC(c1ccccc1)c1ccccc1)CSc1nnnn1C

Isomeric Smiles

N12C(=C(CS[C@@H]1[C@](C2=O)(OC)N)CSc1n(nnn1)C)C(=O)OC(c1ccccc1)c1ccccc1

Calculated Properties

JChem

H Donor

LogD (pH = 5.5)

2.767258

LogD (pH = 7.4)

3.5532217

Log P

3.58263

Molar Refractivity

151.0997

Polarizability

53.434402

Polar Surface Area

125.46

Rotatable Bonds

Lipinski's Rule of Five

false

H Acceptors

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

7-MAC

IUPAC name

diphenylmethyl (6R,7S)-7-amino-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

IUPAC Traditional name

diphenylmethyl (6R,7S)-7-amino-7-methoxy-3-{[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Names and Identifiers

Registration numbers

PubChem CID

12882026

PubChem SID

162033204

CAS Number

56610-72-1

Registration numbers

Properties