Geometry & MOs

Info

ID:

215509

PubChem CID:

85084842

Reduced:

SO11N13C43H71 (1)

Stoich.:

AB11C13D43E71 (1)

Weight, g/mol:

978.433681

ΔHf, kcal/mol:

-518.12

Dipole, Da:

8.6

IP(EA), eV:

 -9.42(-0.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[1-[4-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)O)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(CS)NC(=O)CNC(=O)C2CCCN2C(=O)C(CCC(=O)N)NC(=O)C(CC3=CN=CN3)NC(=O)C(C(C)C)N

DOS

IR

Vibrations