Geometry & MOs

Info

ID:

315119

PubChem CID:

126624501

Reduced:

N13O17C71H117 (1)

Stoich.:

A13B17C71D117 (1)

Weight, g/mol:

771.345257

ΔHf, kcal/mol:

-806.58

Dipole, Da:

6.19

IP(EA), eV:

 -8.91(-0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[2-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylamino]-2-oxoethyl]-3-phenylpropanamide

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)C(C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)COCCOCCNC(=O)CCCCCC(=O)NN

DOS

IR

Vibrations