Geometry & MOs

Info

ID:

215417

PubChem CID:

85084702

Reduced:

N6O10C49H62 (1)

Stoich.:

A6B10C49D62 (1)

Weight, g/mol:

894.517468

ΔHf, kcal/mol:

-326.17

Dipole, Da:

4.02

IP(EA), eV:

 -8.52(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[5-amino-2-[[2-[[1-[4-methyl-2-[2-(pyrrolidine-2-carbonylamino)propanoylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid

Drug info:

PubChemData

Smile

CN(C)CCOC1=CC=C(C=C1)C(=C(CCCNCCC2=CC=C(C=C2)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations