Geometry & MOs

Info

ID:

223234

PubChem CID:

85334724

Reduced:

SO14N15C65H93 (1)

Stoich.:

AB14C15D65E93 (1)

Weight, g/mol:

1343.631722

ΔHf, kcal/mol:

-527.74

Dipole, Da:

8.45

IP(EA), eV:

 -8.68(-0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-amino-2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoic acid

Drug info:

PubChemData

Smile

CC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC=C(C=C4)O)N

DOS

IR

Vibrations