Geometry & MOs

Info

ID:

215634

PubChem CID:

85085011

Reduced:

SO5N6C27H33 (2)

Stoich.:

AB5C6D27E33 (2)

Weight, g/mol:

1116.364081

ΔHf, kcal/mol:

-321.12

Dipole, Da:

8.53

IP(EA), eV:

 -8.46(-0.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[[1-[[2-[[5-amino-1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CSCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NNC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)CNC(=O)C(CCSC)NC(=O)C(CC5=CC=C(C=C5)O)N)NC(=O)C(CC6=CC=C(C=C6)O)N

DOS

IR

Vibrations