Geometry & MOs

Info

ID:

59262

PubChem CID:

24775850

Reduced:

FSN3O22C43H46 (1)

Stoich.:

ABC3D22E43F46 (1)

Weight, g/mol:

847.465098

ΔHf, kcal/mol:

-836.49

Dipole, Da:

8.65

IP(EA), eV:

 -9.23(-1.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid

Drug info:

PubChemData

Smile

C1[C@H]([C@H]([C@H]([C@@H](O1)OC[C@@H](C(=O)O)NC(=O)CNOC2=CC3=C(C=C2)C4(C5=C(C(=CC=C5)N=C=S)C(=O)O4)C6=C(O3)C=C(C=C6)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)F)O)O)O

DOS

IR

Vibrations