Geometry & MOs

Info

ID:

223247

PubChem CID:

85334742

Reduced:

SO16N17C61H105 (1)

Stoich.:

AB16C17D61E105 (1)

Weight, g/mol:

1368.628492

ΔHf, kcal/mol:

-789.7

Dipole, Da:

6.74

IP(EA), eV:

 -8.85(-0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[[2-[[1-[2-[[2-[[1-[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(C(C)C)C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCCN=C(N)N)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)CN

DOS

IR

Vibrations