Geometry & MOs

Info

ID:

15913

PubChem CID:

454997

Reduced:

O10N12C41H70 (1)

Stoich.:

A10B12C41D70 (1)

Weight, g/mol:

890.533787

ΔHf, kcal/mol:

-477.24

Dipole, Da:

9.98

IP(EA), eV:

 -9.37(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoic acid

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](C)NC(=O)[C@H](CCCN=C(N)N)N

DOS

IR

Vibrations