Geometry & MOs

Info

ID:

223144

PubChem CID:

85334588

Reduced:

N13O17C56H101 (1)

Stoich.:

A13B17C56D101 (1)

Weight, g/mol:

1230.557041

ΔHf, kcal/mol:

-864.82

Dipole, Da:

17.85

IP(EA), eV:

 -8.19(-1.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[6-amino-2-[[2-[[3-carboxy-2-[[2-[[3-hydroxy-2-[[2-[[3-(1H-imidazol-5-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]-2-ethylpyrrolidine-2-carboxylic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(C)O)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N

DOS

IR

Vibrations