Geometry & MOs

Info

ID:

80390

PubChem CID:

49834272

Reduced:

N7O8C39H51 (1)

Stoich.:

A7B8C39D51 (1)

Weight, g/mol:

644.353363

ΔHf, kcal/mol:

-334.22

Dipole, Da:

11.2

IP(EA), eV:

 -8.63(-0.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-3-hydroxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CNC5=CC=CC=C54)N

DOS

IR

Vibrations