Geometry & MOs

Info

ID:

80340

PubChem CID:

49834089

Reduced:

N7O7C39H51 (1)

Stoich.:

A7B7C39D51 (1)

Weight, g/mol:

862.4881

ΔHf, kcal/mol:

-285.32

Dipole, Da:

14.72

IP(EA), eV:

 -8.64(-0.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid

Drug info:

PubChemData

Smile

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