Geometry & MOs

Info

ID:

15675

PubChem CID:

447160

Reduced:

N7O7C20H28 (2)

Stoich.:

A7B7C20D28 (2)

Weight, g/mol:

956.410043

ΔHf, kcal/mol:

-577.2

Dipole, Da:

20.05

IP(EA), eV:

 -8.71(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S,3R)-1-[[(2R)-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

C[C@H]([C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CO)NC(=O)CN)O

DOS

IR

Vibrations