Geometry & MOs

Info

ID:

223147

PubChem CID:

85334592

Reduced:

S2N14O16C53H78 (1)

Stoich.:

A2B14C16D53E78 (1)

Weight, g/mol:

1230.617927

ΔHf, kcal/mol:

-722.43

Dipole, Da:

5.32

IP(EA), eV:

 -8.49(-0.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-[[2-[[2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC(C)C(C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCSC)NC(=O)C(CCC(=O)O)NC(=O)C(C)N

DOS

IR

Vibrations