Geometry & MOs

Info

ID:

223206

PubChem CID:

85334684

Reduced:

O16N18C59H94 (1)

Stoich.:

A16B18C59D94 (1)

Weight, g/mol:

1310.502841

ΔHf, kcal/mol:

-708.24

Dipole, Da:

11.43

IP(EA), eV:

 -8.71(-0.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[6-amino-2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)O)N

DOS

IR

Vibrations