Geometry & MOs

Info

ID:

215708

PubChem CID:

85085121

Reduced:

S3N12O15C53H88 (1)

Stoich.:

A3B12C15D53E88 (1)

Weight, g/mol:

1240.6757

ΔHf, kcal/mol:

-723.63

Dipole, Da:

12.8

IP(EA), eV:

 -8.77(-0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[[6-amino-1-[(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[[4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]pentanediamide

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(C)C(=O)O)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CCSC)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)N

DOS

IR

Vibrations