Geometry & MOs

Info

ID:

215527

PubChem CID:

85084866

Reduced:

N13O14C44H65 (1)

Stoich.:

A13B14C44D65 (1)

Weight, g/mol:

1001.410092

ΔHf, kcal/mol:

-585.14

Dipole, Da:

11.09

IP(EA), eV:

 -9.08(-0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl 2-[[2-[[2-[[3-hydroxy-2-[[3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]propanoate

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC(=O)O)N

DOS

IR

Vibrations