Geometry & MOs

Info

ID:

215582

PubChem CID:

85084935

Reduced:

SCl2N7O11C51H65 (1)

Stoich.:

AB2C7D11E51F65 (1)

Weight, g/mol:

1054.472843

ΔHf, kcal/mol:

-460.35

Dipole, Da:

10.07

IP(EA), eV:

 -8.99(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[[2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)S(=O)(=O)NC(=NCCCC(C(=O)NC(CCCCNC(=O)OCC2=CC=CC=C2)C(=O)OC)NC(=O)C(CC3=CC=C(C=C3)OCC4=C(C=CC=C4Cl)Cl)NC(=O)OC(C)(C)C)N)C

DOS

IR

Vibrations