Geometry & MOs

Info

ID:

16661

PubChem CID:

474469

Reduced:

O9N12C43H68 (1)

Stoich.:

A9B12C43D68 (1)

Weight, g/mol:

896.523222

ΔHf, kcal/mol:

-410.47

Dipole, Da:

10.21

IP(EA), eV:

 -9.27(-1.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(5S)-2-butyl-5-[[(2S,3S)-2-[[(2S,3R)-3-hydroxy-2-(quinoxaline-2-carbonylamino)butanoyl]amino]-3-methylpentanoyl]amino]-4-oxononanoyl]amino]pentanediamide

Drug info:

PubChemData

Smile

CCCC[C@@H](C(=O)CC(CCCC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)C1=NC2=CC=CC=C2N=C1

DOS

IR

Vibrations