Geometry & MOs

Info

ID:

215644

PubChem CID:

85085025

Reduced:

SO6N9C23H32 (2)

Stoich.:

AB6C9D23E32 (2)

Weight, g/mol:

1122.597449

ΔHf, kcal/mol:

-424.45

Dipole, Da:

24.27

IP(EA), eV:

 -7.3(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-2-cyclopentylacetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CN4C=NC5=C(N=CN=C54)N)NC(=O)C(CN6CCC(=O)NC6=O)N)C(=O)NC(C(C)O)C(=O)N)O

DOS

IR

Vibrations