Geometry & MOs

Info

ID:

340070

PubChem CID:

127262079

Reduced:

O7N11C32H55 (1)

Stoich.:

A7B11C32D55 (1)

Weight, g/mol:

691.412943

ΔHf, kcal/mol:

-252.68

Dipole, Da:

9.17

IP(EA), eV:

 -9.06(-1.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-aminopentanoyl]amino]-6-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-nitrophenyl)hexanamide

Drug info:

PubChemData

Smile

CC(C)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N(C1=CC=C(C=C1)[N+](=O)[O-])[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)C

DOS

IR

Vibrations