Geometry & MOs

Info

ID:

223082

PubChem CID:

85334489

Reduced:

SN15O15C49H81 (1)

Stoich.:

AB15C15D49E81 (1)

Weight, g/mol:

1151.44396

ΔHf, kcal/mol:

-689.0

Dipole, Da:

13.21

IP(EA), eV:

 -8.95(-0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[[2-[[6-amino-2-[[3-(5-bromo-1H-indol-3-yl)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCSC)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CO)N

DOS

IR

Vibrations