Geometry & MOs

Info

ID:

223256

PubChem CID:

85334755

Reduced:

SO16N18C61H104 (1)

Stoich.:

AB16C18D61E104 (1)

Weight, g/mol:

1377.790789

ΔHf, kcal/mol:

-779.38

Dipole, Da:

8.24

IP(EA), eV:

 -8.82(-0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(1-carboxy-2-phenylethyl)amino]-3-[[2-[2-[[1-[2-[[2-[[2-[[1-[3-hydroxy-2-[[1-[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O)NC(=O)CNC(=O)C(CCSC)NC(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)C(C)N

DOS

IR

Vibrations