Geometry & MOs

Info

ID:

225286

PubChem CID:

85753306

Reduced:

O11N15C37H63 (1)

Stoich.:

A11B15C37D63 (1)

Weight, g/mol:

854.465724

ΔHf, kcal/mol:

-487.1

Dipole, Da:

7.14

IP(EA), eV:

 -9.14(-0.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[1-[2-[[1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)N)O

DOS

IR

Vibrations