Geometry & MOs

Info

ID:

215469

PubChem CID:

85084782

Reduced:

SN8O10C48H54 (1)

Stoich.:

AB8C10D48E54 (1)

Weight, g/mol:

934.502486

ΔHf, kcal/mol:

-364.46

Dipole, Da:

8.34

IP(EA), eV:

 -8.18(-0.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[5-amino-2-[[1-[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC5=CC=CC=C5)C(=O)N

DOS

IR

Vibrations