Geometry & MOs

Info

ID:

56993

PubChem CID:

22395193

Reduced:

SN15O15C63H89 (1)

Stoich.:

AB15C15D63E89 (1)

Weight, g/mol:

1104.579023

ΔHf, kcal/mol:

-631.76

Dipole, Da:

9.97

IP(EA), eV:

 -8.3(-1.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CS)C(=O)O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CCC(=O)O)N

DOS

IR

Vibrations