Geometry & MOs

Info

ID:

215545

PubChem CID:

85084889

Reduced:

O9N16C48H74 (1)

Stoich.:

A9B16C48D74 (1)

Weight, g/mol:

1018.371081

ΔHf, kcal/mol:

-388.01

Dipole, Da:

15.46

IP(EA), eV:

 -8.96(-0.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[4-amino-2-[[2-[[2-[[2-[2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(C)N

DOS

IR

Vibrations