Geometry & MOs

Info

ID:

223046

PubChem CID:

85334230

Reduced:

O11N16C46H80 (1)

Stoich.:

A11B16C46D80 (1)

Weight, g/mol:

1039.508694

ΔHf, kcal/mol:

-540.17

Dipole, Da:

8.33

IP(EA), eV:

 -9.27(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[[1-[[1-[[4-amino-1-[2-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CC2=CN=CN2)C(=O)NCC(=O)NC(C(C)C)C(=O)O)NC(=O)C(CCCN=C(N)N)N

DOS

IR

Vibrations