Geometry & MOs

Info

ID:

329219

PubChem CID:

126732413

Reduced:

ClN6O14C61H75 (1)

Stoich.:

AB6C14D61E75 (1)

Weight, g/mol:

1068.472347

ΔHf, kcal/mol:

-494.52

Dipole, Da:

6.94

IP(EA), eV:

 -8.2(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[2-[[(7S,10R,13S)-10-amino-7-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-18-hydroxy-8,11-dioxo-13-[[(2S)-3-oxobutan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]ethyl]carbamate

Drug info:

PubChemData

Smile

CC#CC1=C(C2=CC(=C1)[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC3=CC2=C(C=C3)OC(=O)OC(C)(C)C)C(=O)OC)C)N(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)C4=CC=C(C=C4)C5=CC=C(C=C5)Cl)OCCNC(=O)OC(C)(C)C

DOS

IR

Vibrations