Geometry & MOs

Info

ID:

215578

PubChem CID:

85084931

Reduced:

O10N13C53H73 (1)

Stoich.:

A10B13C53D73 (1)

Weight, g/mol:

1051.571569

ΔHf, kcal/mol:

-404.4

Dipole, Da:

10.36

IP(EA), eV:

 -8.79(-0.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[1-[2-[[2-[[2-[(2-benzamido-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C

DOS

IR

Vibrations