Geometry & MOs

Info

ID:

223276

PubChem CID:

85334779

Reduced:

SO13N17C70H101 (1)

Stoich.:

AB13C17D70E101 (1)

Weight, g/mol:

1421.610793

ΔHf, kcal/mol:

-568.88

Dipole, Da:

15.35

IP(EA), eV:

 -8.25(-0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[1-[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Drug info:

PubChemData

Smile

CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCSC)C(=O)N4CCCC4C(=O)NCC(=O)N5CCCC5C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)O)NC(=O)C6CCCN6C(=O)C(CC7=CNC8=CC=CC=C87)N

DOS

IR

Vibrations