Geometry & MOs

Info

ID:

16777

PubChem CID:

476728

Reduced:

SN8O15C34H58 (1)

Stoich.:

AB8C15D34E58 (1)

Weight, g/mol:

850.374234

ΔHf, kcal/mol:

-722.27

Dipole, Da:

10.95

IP(EA), eV:

 -8.82(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid

Drug info:

PubChemData

Smile

C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)N)O

DOS

IR

Vibrations