Geometry & MOs

Info

ID:

191819

PubChem CID:

78190501

Reduced:

SO12N32C62H120 (1)

Stoich.:

AB12C32D62E120 (1)

Weight, g/mol:

1536.948419

ΔHf, kcal/mol:

-535.48

Dipole, Da:

7.64

IP(EA), eV:

 -8.96(-0.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[5,8-bis(4-aminobutyl)-2,11,14-tris[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,21,26-heptaoxo-1,4,7,10,13,16,20-heptazacyclohexacos-16-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanamide

Drug info:

PubChemData

Smile

C1CCC(=O)NCCN(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CC1)CCCN=C(N)N)CCCCN)CCCCN)CCCN=C(N)N)CCCN=C(N)N)CC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CS)C(=O)N

DOS

IR

Vibrations