Geometry & MOs

Info

ID:

168744

PubChem CID:

75013313

Reduced:

S2O12N13C60H85 (1)

Stoich.:

A2B12C13D60E85 (1)

Weight, g/mol:

1076.457193

ΔHf, kcal/mol:

-514.01

Dipole, Da:

6.94

IP(EA), eV:

 -8.08(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-(acetamidomethylsulfanyl)-1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]-2-[[2-[[2-[[3-(acetamidomethylsulfanyl)-2-[(2-amino-3-phenylpropanoyl)amino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide

Drug info:

PubChemData

Smile

CCCCCCCCCCC(C(=O)NCC(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC2CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)C3=CC=C(C=C3)O)CC4=CNC5=CC=CC=C54)CCCCN)C(=O)NC(C(C)O)C(=O)N)N

DOS

IR

Vibrations