Geometry & MOs

Info

ID:

215683

PubChem CID:

85085081

Reduced:

N9O18C57H83 (1)

Stoich.:

A9B18C57D83 (1)

Weight, g/mol:

1182.643079

ΔHf, kcal/mol:

-827.8

Dipole, Da:

4.57

IP(EA), eV:

 -8.18(-0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

Drug info:

PubChemData

Smile

CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC2=CC=CC=C2)CC3=CNC4=CC=CC=C43)CCCC(=O)NCCCCC(=O)NC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)CC(C)C

DOS

IR

Vibrations