Geometry & MOs

Info

ID:

215711

PubChem CID:

85085132

Reduced:

PSO12N13C61H76 (1)

Stoich.:

ABC12D13E61F76 (1)

Weight, g/mol:

1241.572558

ΔHf, kcal/mol:

-330.34

Dipole, Da:

3.35

IP(EA), eV:

 -7.52(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[13-(2-amino-2-oxoethyl)-19-benzyl-22-[(4-ethoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-16-propan-2-yl-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC(C)N(C(C)C)P(OCCC#N)OC1CC(OC1CNS(=O)(=O)OC2CC(OC2COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)N6C=NC7C6NC(NC7=O)NC(C)(C)C)N8C=NC9=C(N=CN=C98)NC(=O)C1=CC=CC=C1

DOS

IR

Vibrations