Geometry & MOs

Info

ID:

327919

PubChem CID:

126691367

Reduced:

O5N7C41H51 (1)

Stoich.:

A5B7C41D51 (1)

Weight, g/mol:

695.325374

ΔHf, kcal/mol:

-162.69

Dipole, Da:

7.27

IP(EA), eV:

 -8.48(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-N-[[5-[6-[[[(2S)-butan-2-yl]-(2-formamidoacetyl)amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl]-N-propyl-3-sulfanylpentanamide

Drug info:

PubChemData

Smile

CC[C@H](C)N(CC1=NC=C(N1)C2=CC3=C(C=C2)C4=C(C=C5C(=C4)C=CC6=C5N=C(N6)CN([C@@H](C)CC)C(=O)CNC(=O)OC)OC3)C(=O)CC(C)CC

DOS

IR

Vibrations