Geometry & MOs

Info

ID:

84041

PubChem CID:

49863696

Reduced:

ClNSO5C20H26 (1)

Stoich.:

ABCD5E20F26 (1)

Weight, g/mol:

973.490919

ΔHf, kcal/mol:

-199.55

Dipole, Da:

2.85

IP(EA), eV:

 -9.3(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CCCCC1=CC=C(C=C1)CC2=C(SC(=N2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl

DOS

IR

Vibrations