Geometry & MOs

Info

ID:

192870

PubChem CID:

78321833

Reduced:

N7O10C26H39 (1)

Stoich.:

A7B10C26D39 (1)

Weight, g/mol:

696.28674

ΔHf, kcal/mol:

-459.01

Dipole, Da:

5.75

IP(EA), eV:

 -9.18(-0.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

Drug info:

PubChemData

Smile

C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)N)O

DOS

IR

Vibrations