Geometry & MOs

Info

ID:

340071

PubChem CID:

127262080

Reduced:

O7N11C31H53 (1)

Stoich.:

A7B11C31D53 (1)

Weight, g/mol:

649.35476

ΔHf, kcal/mol:

-242.24

Dipole, Da:

9.45

IP(EA), eV:

 -9.37(-1.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylpentanamide

Drug info:

PubChemData

Smile

CC(C)C[C@@H](C(=O)N[C@@H](CCCN)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