Geometry & MOs

Info

ID:

302245

PubChem CID:

124360864

Reduced:

SN3O3C27H33 (1)

Stoich.:

AB3C3D27E33 (1)

Weight, g/mol:

518.235162

ΔHf, kcal/mol:

-110.53

Dipole, Da:

4.71

IP(EA), eV:

 -9.29(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,11R)-N-[(2S)-1-(3-methylbutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C1=CC=CC=C1)NC(=O)[C@H]2C(S[C@@H]3N2C(=O)C4=CC=CC=C34)(C)C

DOS

IR

Vibrations