Geometry & MOs

Info

ID:

47492

PubChem CID:

10533391

Reduced:

PS2N3O8C41H50 (1)

Stoich.:

AB2C3D8E41F50 (1)

Weight, g/mol:

810.42759

ΔHf, kcal/mol:

-324.66

Dipole, Da:

4.07

IP(EA), eV:

 -8.71(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[[(2R,3R)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methyl-3-phenylpentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)OP(N6CCCC6)SCCSC(=O)C(C)C

DOS

IR

Vibrations